
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_BEHGEA
_audit_creation_date 1982-09-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BEHGEA
_chemical_formula_sum 'C56 H28 Co2 N12'
_chemical_formula_moiety
;
C20 H16 Co2 2+,2(C12 H4 N4 1-),C12 H4 N4
;
_journal_coden_Cambridge 9
_journal_volume 21
_journal_year 1982
_journal_page_first 208
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"C.-P.Lau"
"P.Singh"
"S.J.Cline"
"R.Seiders"
"M.Brookhart"
"W.E.Marsh"
"D.J.Hodgson"
"W.E.Hatfield"
_chemical_name_systematic
;
1,1'-Bicobaltocene tris(7,7,8,8-tetracyanoquinodimethane)
;
_cell_volume   1066.058
_exptl_crystal_colour 'deep red'
_exptl_crystal_density_diffrn 1.54
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.044
_refine_ls_wR_factor_gt 0.044
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.475(4)
_cell_length_b 10.113(5)
_cell_length_c 14.306(3)
_cell_angle_alpha 92.51(3)
_cell_angle_beta 98.84(3)
_cell_angle_gamma 92.64(4)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.33
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.48560 0.31552 0.03517
N1 N -0.03940 -0.06950 0.10810
N2 N 0.51270 -0.01850 0.26320
N3 N 0.11590 -0.23400 0.75970
N4 N -0.42210 -0.26740 0.60350
N5 N 0.47880 0.63250 0.33230
N6 N -0.05360 0.57860 0.17390
C1 C 0.11160 -0.11630 0.34770
C2 C -0.07460 -0.14510 0.35100
C3 C -0.13970 -0.17810 0.42980
C4 C -0.01670 -0.18450 0.51670
C5 C 0.17150 -0.15500 0.51570
C6 C 0.23140 -0.12140 0.43500
C7 C 0.17440 -0.07950 0.26560
C8 C 0.05520 -0.07380 0.17690
C9 C 0.36210 -0.04690 0.26450
C10 C -0.08430 -0.21790 0.59800
C11 C 0.03070 -0.22680 0.68810
C12 C -0.27250 -0.24500 0.60010
C13 C 0.07300 0.53590 0.41750
C14 C -0.11610 0.50620 0.41530
C15 C 0.18630 0.52700 0.50670
C16 C 0.14490 0.57260 0.33610
C17 C 0.33100 0.60490 0.33550
C18 C 0.03160 0.57480 0.24700
C19 C 0.36070 0.47050 0.08880
C20 C 0.23060 0.36810 0.04700
C21 C 0.26890 0.25020 0.09480
C22 C 0.42150 0.27700 0.16480
C23 C 0.48100 0.40980 0.16150
C24 C 0.62910 0.39170 -0.06180
C25 C 0.74560 0.33330 0.01120
C26 C 0.68940 0.19810 0.01330
C27 C 0.53740 0.17180 -0.05860
C28 C 0.50010 0.29050 -0.10530
H1 H -0.15500 -0.13500 0.30600
H2 H -0.26700 -0.18900 0.42700
H3 H 0.24800 -0.15900 0.56900
H4 H 0.34700 -0.12200 0.43700
H5 H -0.19300 0.51700 0.35900
H6 H 0.30600 0.54700 0.51200
H7 H 0.14300 0.38600 -0.00500
H8 H 0.19200 0.16100 0.07600
H9 H 0.48200 0.20900 0.20700
H10 H 0.56900 0.46200 0.20000
H11 H 0.84200 0.38500 0.05500
H12 H 0.74100 0.14000 0.06400
H13 H 0.44500 0.09740 -0.07500
H14 H 0.40600 0.29900 -0.15600
C24A C 0.37090 0.60830 0.06180
C19A C 0.63930 0.52950 -0.08880
Co1A Co 0.51440 0.68448 -0.03517
C25A C 0.25440 0.66670 -0.01120
C28A C 0.49990 0.70950 0.10530
C20A C 0.76940 0.63190 -0.04700
C23A C 0.51900 0.59020 -0.16150
C21A C 0.73110 0.74980 -0.09480
C22A C 0.57850 0.72300 -0.16480
C26A C 0.31060 0.80190 -0.01330
C27A C 0.46260 0.82820 0.05860
H11A H 0.15800 0.61500 -0.05500
H14A H 0.59400 0.70100 0.15600
H7A H 0.85700 0.61400 0.00500
H10A H 0.43100 0.53800 -0.20000
H8A H 0.80800 0.83900 -0.07600
H9A H 0.51800 0.79100 -0.20700
H12A H 0.25900 0.86000 -0.06400
H13A H 0.55500 0.90260 0.07500
C15A C -0.18630 0.47300 0.49330
C14A C 0.11610 0.49380 0.58470
C13A C -0.07300 0.46410 0.58250
H6A H -0.30600 0.45300 0.48800
H5A H 0.19300 0.48300 0.64100
C16A C -0.14490 0.42740 0.66390
C17A C -0.33100 0.39510 0.66450
C18A C -0.03160 0.42520 0.75300
N5A N -0.47880 0.36750 0.66770
N6A N 0.05360 0.42140 0.82610
#END

data_CSD_CIF_CEFDOG
_audit_creation_date 1984-10-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CEFDOG
_chemical_formula_sum 'C29 H21 Fe2 N3 O8'
_chemical_formula_moiety
;
C20 H16 Fe2 1+,C6 H2 N3 O7 1-,0.5(C6 H6 O2)
;
_journal_coden_Cambridge 579
_journal_volume 2
_journal_year 1983
_journal_page_first 1780
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"M.Hillman"
"A.Kvick"
_chemical_name_systematic
;
(0.0)Ferrocenophanium picrate hemihydroquinone
;
_cell_volume   1246.132
_exptl_crystal_colour 'dark bluish-green'
_exptl_crystal_density_diffrn 1.77
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.038
_refine_ls_wR_factor_gt 0.038
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.399(1)
_cell_length_b 13.748(4)
_cell_length_c 10.225(1)
_cell_angle_alpha 91.01(2)
_cell_angle_beta 118.99(1)
_cell_angle_gamma 78.23(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.34
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.46767 0.22529 0.45899
Fe2 Fe 0.29262 0.17084 0.67433
C1 C 0.56185 0.24222 0.68846
C2 C 0.51856 0.33546 0.60188
C3 C 0.60082 0.32693 0.52222
C4 C 0.69123 0.22914 0.55590
C5 C 0.66741 0.17602 0.65706
C6 C 0.26516 0.17877 0.35902
C7 C 0.24801 0.27288 0.28786
C8 C 0.34926 0.26010 0.22982
C9 C 0.43112 0.15915 0.26604
C10 C 0.38095 0.10865 0.34692
C11 C 0.49715 0.21588 0.77663
C12 C 0.38641 0.28186 0.80087
C13 C 0.33833 0.22572 0.87680
C14 C 0.41703 0.12541 0.89993
C15 C 0.51479 0.11820 0.83727
C16 C 0.19149 0.16145 0.44270
C17 C 0.10118 0.23710 0.48072
C18 C 0.06332 0.19084 0.57627
C19 C 0.13027 0.08817 0.59976
C20 C 0.21146 0.06880 0.51924
C21 C 0.93031 0.28966 0.92857
C22 C 0.95979 0.19145 1.00134
C23 C 0.89968 0.17052 1.08811
C24 C 0.79944 0.24568 1.10549
C25 C 0.75720 0.34046 1.03357
C26 C 0.81892 0.36078 0.94932
C27 C 0.05352 0.47852 -0.34685
C28 C -0.08415 0.45974 -0.45283
C29 C 0.13742 0.51981 -0.39558
N1 N 1.06146 0.10837 0.98613
N2 N 0.73425 0.22492 1.19508
N3 N 0.76105 0.46059 0.87063
O1 O 0.99294 0.30862 0.85742
O2 O 1.06632 0.10646 0.86909
O3 O 1.13443 0.04075 1.08939
O4 O 0.76402 0.13834 1.24870
O5 O 0.65246 0.29312 1.21610
O6 O 0.63374 0.50481 0.84130
O7 O 0.83928 0.49671 0.83683
O8 O 0.11266 0.45901 -0.19520
H1 H 0.44600 0.39000 0.59800
H2 H 0.59200 0.37500 0.45300
H3 H 0.75400 0.20400 0.50700
H4 H 0.71400 0.10700 0.70000
H5 H 0.18300 0.33000 0.28100
H6 H 0.36800 0.31000 0.18100
H7 H 0.50700 0.12800 0.24600
H8 H 0.41500 0.04000 0.38500
H9 H 0.35300 0.34900 0.77600
H10 H 0.26500 0.25300 0.90300
H11 H 0.40200 0.06700 0.93900
H12 H 0.58600 0.06000 0.83600
H13 H 0.07700 0.30600 0.45100
H14 H 0.00600 0.22700 0.62700
H15 H 0.12900 0.04100 0.66400
H16 H 0.26500 0.00800 0.51400
H17 H 0.91700 0.10800 1.12800
H18 H 0.69300 0.38700 1.04400
H19 H -0.13600 0.42900 -0.42200
H20 H 0.23000 0.53500 -0.31800
H21 H 0.06900 0.42300 -0.18000
C29A C -0.13742 0.48019 -0.60442
C28A C 0.08415 0.54026 -0.54717
C27A C -0.05352 0.52148 -0.65315
H20A H -0.23000 0.46500 -0.68200
H19A H 0.13600 0.57100 -0.57800
O8A O -0.11266 0.54099 -0.80480
H21A H -0.06900 0.57700 -0.82000
#END

data_CSD_CIF_FLVNNI
_audit_creation_date 1981-09-30
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FLVNNI
_chemical_formula_sum 'C20 H16 Ni2'
_chemical_formula_moiety
;
C20 H16 Ni2
;
_journal_coden_Cambridge 4
_journal_volume 103
_journal_year 1981
_journal_page_first 753
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"P.R.Sharp"
"K.N.Raymond"
"J.C.Smart"
"R.J.McKinney"
_chemical_name_systematic
;
bis(η¹⁰-Fulvalene)-di-nickel
;
_cell_volume    731.174
_exptl_crystal_density_diffrn 1.69
_exptl_special_details
;
Isostructural with the Fe analogue

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0367
_refine_ls_wR_factor_gt 0.0367
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 9.430(2)
_cell_length_b 7.752(2)
_cell_length_c 10.628(2)
_cell_angle_alpha 90
_cell_angle_beta 109.76(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ni 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.21025 0.04539 0.48304
C1 C 0.15200 -0.15210 0.61280
C2 C 0.26440 -0.03490 0.69020
C3 C 0.39090 -0.04680 0.65010
C4 C 0.35920 -0.16820 0.54370
C5 C 0.21370 -0.23120 0.52030
C6 C -0.00700 0.18430 0.37630
C7 C 0.10560 0.29940 0.45570
C8 C 0.22910 0.29590 0.41060
C9 C 0.19740 0.17600 0.30360
C10 C 0.05400 0.10510 0.28310
H1 H 0.25300 0.04100 0.75800
H2 H 0.48300 0.00800 0.68300
H3 H 0.41800 -0.20600 0.49800
H4 H 0.15200 -0.31800 0.44600
H5 H 0.10400 0.37000 0.53100
H6 H 0.31600 0.37000 0.44300
H7 H 0.26600 0.15400 0.25400
H8 H 0.00200 0.01700 0.21700
C6B C 0.00700 -0.18430 0.62370
C1B C -0.15200 0.15210 0.38720
Ni1B Ni -0.21025 -0.04539 0.51696
C7B C -0.10560 -0.29940 0.54430
C10B C -0.05400 -0.10510 0.71690
C2B C -0.26440 0.03490 0.30980
C5B C -0.21370 0.23120 0.47970
C3B C -0.39090 0.04680 0.34990
C4B C -0.35920 0.16820 0.45630
C8B C -0.22910 -0.29590 0.58940
C9B C -0.19740 -0.17600 0.69640
H5B H -0.10400 -0.37000 0.46900
H8B H -0.00200 -0.01700 0.78300
H1B H -0.25300 -0.04100 0.24200
H4B H -0.15200 0.31800 0.55400
H2B H -0.48300 -0.00800 0.31700
H3B H -0.41800 0.20600 0.50200
H6B H -0.31600 -0.37000 0.55700
H7B H -0.26600 -0.15400 0.74600
#END

data_CSD_CIF_FULVFE
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FULVFE
_chemical_formula_sum 'C20 H16 Fe2'
_chemical_formula_moiety
;
C20 H16 Fe2
;
_journal_coden_Cambridge 9
_journal_volume 8
_journal_year 1969
_journal_page_first 1970
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"M.R.Churchill"
"J.Wormald"
_chemical_name_systematic
;
bis((η⁵,η⁵Fulvalene)-iron)
;
_cell_volume    707.131
_exptl_crystal_density_diffrn 1.728
_exptl_special_details
;
Dx given as 1.760, we calculate 2.11

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.03
_refine_ls_wR_factor_gt 0.03
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 9.517(6)
_cell_length_b 7.561(5)
_cell_length_c 10.604(9)
_cell_angle_alpha 90
_cell_angle_beta 112.07(8)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
Fe 1.30
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.14940 -0.14300 0.60380
C2 C -0.05040 -0.08790 0.71300
C3 C 0.26520 -0.02320 0.68400
C4 C 0.38990 -0.03710 0.64130
C5 C 0.35430 -0.16250 0.53460
C6 C 0.20080 -0.22870 0.50850
C7 C 0.00160 -0.17100 0.61620
C8 C -0.11500 -0.29230 0.53550
C9 C -0.23640 -0.28440 0.58460
C10 C -0.19850 -0.15850 0.69260
Fe1 Fe 0.19883 0.03975 0.48254
H1 H 0.01080 0.00990 0.78770
H2 H 0.25920 0.06140 0.76390
H3 H 0.49500 0.03580 0.68300
H4 H 0.42610 -0.20130 0.48120
H5 H 0.13900 -0.32560 0.43320
H6 H -0.11040 -0.37470 0.45390
H7 H -0.34010 -0.36010 0.54540
H8 H -0.26750 -0.12290 0.74940
Fe1B Fe -0.19883 -0.03975 0.51746
C2B C 0.05040 0.08790 0.28700
C7B C -0.00160 0.17100 0.38380
C8B C 0.11500 0.29230 0.46450
C9B C 0.23640 0.28440 0.41540
C10B C 0.19850 0.15850 0.30740
C1B C -0.14940 0.14300 0.39620
C3B C -0.26520 0.02320 0.31600
C4B C -0.38990 0.03710 0.35870
C5B C -0.35430 0.16250 0.46540
C6B C -0.20080 0.22870 0.49150
H1B H -0.01080 -0.00990 0.21230
H6B H 0.11040 0.37470 0.54610
H7B H 0.34010 0.36010 0.45460
H8B H 0.26750 0.12290 0.25060
H2B H -0.25920 -0.06140 0.23610
H3B H -0.49500 -0.03580 0.31700
H4B H -0.42610 0.20130 0.51880
H5B H -0.13900 0.32560 0.56680
#END

data_CSD_CIF_LEHNAN
_audit_creation_date 1994-07-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LEHNAN
_chemical_formula_sum 'C20 H18 Mo2'
_chemical_formula_moiety
;
C20 H18 Mo2
;
_journal_coden_Cambridge 186
_journal_year 1994
_journal_page_first 201
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"M.L.H.Green"
"V.S.B.Mtetwa"
"A.Sella"
"A.N.Chernega"
_chemical_name_systematic
;
bis(μ₂-η⁵,η⁵-Fulvalene)-bis(hydrido-molybdenum)
;
_cell_volume   1454.604
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 2.06
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0368
_refine_ls_wR_factor_gt 0.0368
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 9.219(2)
_cell_length_b 13.614(3)
_cell_length_c 11.669(2)
_cell_angle_alpha 90
_cell_angle_beta 96.68(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mo 1.47
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.13402(3) 0.13379(2) 0.35147(2)
Mo2 Mo 0.36249(3) 0.30223(2) 0.41468(2)
C1 C 0.0335(3) 0.2852(2) 0.3081(3)
C2 C 0.0281(4) 0.2277(3) 0.2059(3)
C3 C -0.0634(4) 0.1453(3) 0.2195(3)
C4 C -0.1139(4) 0.1508(3) 0.3304(4)
C5 C -0.0550(3) 0.2366(3) 0.3847(3)
C6 C 0.1393(3) 0.3624(2) 0.3383(3)
C7 C 0.2479(4) 0.3905(3) 0.2668(3)
C8 C 0.3502(4) 0.4519(3) 0.3329(3)
C9 C 0.3065(4) 0.4622(3) 0.4467(3)
C10 C 0.1759(4) 0.4060(3) 0.4490(3)
C11 C 0.3691(4) 0.0746(2) 0.3700(3)
C12 C 0.2896(4) 0.0218(3) 0.4487(3)
C13 C 0.1719(5) -0.0298(3) 0.3846(4)
C14 C 0.1793(4) -0.0083(3) 0.2652(4)
C15 C 0.2995(4) 0.0559(3) 0.2563(3)
C16 C 0.4732(3) 0.1528(2) 0.3986(3)
C17 C 0.5216(4) 0.1907(3) 0.5101(3)
C18 C 0.5964(4) 0.2799(3) 0.4995(4)
C19 C 0.5959(4) 0.2981(3) 0.3785(4)
C20 C 0.5195(4) 0.2191(3) 0.3158(3)
H1 H 0.074(5) 0.250(3) 0.141(4)
H2 H -0.088(6) 0.090(5) 0.174(5)
H3 H -0.180(5) 0.118(4) 0.364(4)
H4 H -0.072(4) 0.267(3) 0.461(4)
H5 H 0.252(5) 0.374(3) 0.190(4)
H6 H 0.429(4) 0.479(3) 0.307(3)
H7 H 0.360(5) 0.501(3) 0.503(4)
H8 H 0.121(6) 0.400(4) 0.515(5)
H9 H 0.315(4) 0.018(3) 0.523(4)
H10 H 0.097(5) -0.070(3) 0.417(4)
H11 H 0.107(5) -0.037(3) 0.205(4)
H12 H 0.333(5) 0.085(4) 0.190(4)
H13 H 0.501(5) 0.162(4) 0.583(4)
H14 H 0.645(5) 0.310(3) 0.564(4)
H15 H 0.637(6) 0.346(5) 0.338(5)
H16 H 0.507(5) 0.204(3) 0.240(5)
H17 H 0.299(9) 0.260(6) 0.540(7)
H18 H 0.119(5) 0.141(3) 0.493(4)
#END

data_CSD_CIF_RUWSIL
_audit_creation_date 1998-03-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RUWSIL
_chemical_formula_sum 'C20 H16 Co1 F6 P1 Ru1'
_chemical_formula_moiety
;
C20 H16 Co1 Ru1 1+,F6 P1 1-
;
_journal_coden_Cambridge 36
_journal_volume 541
_journal_year 1997
_journal_page_first 249
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"H.Schottenberger"
"M.Buchmeiser"
"C.Rieker"
"P.Jaitner"
"K.Wurst"
_chemical_name_systematic
;
1,1'-Ruthenoceneylene-1'',1'''-cobaltocenylenium hexafluorophosphate
;
_chemical_melting_point 573.15
_cell_volume   1869.235
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.995
_exptl_special_details
;
Melts above 573.15K

;
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'acetone/diethyl ether'
_diffrn_ambient_temperature 218
_refine_special_details
;
Fluorine are all disordered over two sites with equal occupancies.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0315
_refine_ls_wR_factor_gt 0.0315
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -x,y,-1/2-z
7 -1/2-x,-1/2-y,-z
8 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 13.465(3)
_cell_length_b 14.124(2)
_cell_length_c 10.505(3)
_cell_angle_alpha 90
_cell_angle_beta 110.67(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.33
F 0.64
P 1.05
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.00000 0.06608(3) 0.25000
Co1 Co 0.00000 0.34144(5) 0.25000
P1 P 0.00000 0.69781(11) 0.25000
C1 C 0.1348(3) 0.1542(3) 0.3572(3)
C2 C 0.1014(3) 0.1060(3) 0.4553(3)
H1 H 0.07660 0.13480 0.51910
C3 C 0.1122(3) 0.0069(3) 0.4394(4)
H2 H 0.09480 -0.04120 0.48990
C4 C 0.1539(3) -0.0067(3) 0.3338(4)
H3 H 0.16940 -0.06540 0.30280
C5 C 0.1682(3) 0.0834(3) 0.2834(3)
H4 H 0.19500 0.09480 0.21340
C6 C 0.1334(2) 0.2565(3) 0.3335(3)
C7 C 0.1287(3) 0.3298(3) 0.4257(4)
H5 H 0.12680 0.32020 0.51330
C8 C 0.1276(3) 0.4187(3) 0.3638(5)
H6 H 0.12520 0.47800 0.40320
C9 C 0.1306(3) 0.4031(3) 0.2316(5)
H7 H 0.13090 0.44990 0.16820
C10 C 0.1332(3) 0.3035(3) 0.2131(4)
H8 H 0.13460 0.27340 0.13390
F1 F -0.0478(14) 0.7593(12) 0.1297(14)
F2? F -0.0856(16) 0.6478(15) 0.2692(25)
F3 F -0.1140(8) 0.7465(8) 0.2643(10)
F4? F -0.0878(16) 0.6417(7) 0.1216(10)
F5? F -0.0102(15) 0.7781(9) 0.1456(14)
F6 F 0.0156(11) 0.6160(6) 0.1540(11)
C1E C -0.1348(3) 0.1542(3) 0.1428(3)
C2E C -0.1014(3) 0.1060(3) 0.0447(3)
C3E C -0.1122(3) 0.0069(3) 0.0606(4)
H1E H -0.07660 0.13480 -0.01910
H2E H -0.09480 -0.04120 0.01010
C4E C -0.1539(3) -0.0067(3) 0.1662(4)
C6E C -0.1334(2) 0.2565(3) 0.1665(3)
C5E C -0.1682(3) 0.0834(3) 0.2166(3)
H3E H -0.16940 -0.06540 0.19720
H4E H -0.19500 0.09480 0.28660
C7E C -0.1287(3) 0.3298(3) 0.0743(4)
C8E C -0.1276(3) 0.4187(3) 0.1362(5)
H5E H -0.12680 0.32020 -0.01330
H6E H -0.12520 0.47800 0.09680
C9E C -0.1306(3) 0.4031(3) 0.2684(5)
C10E C -0.1332(3) 0.3035(3) 0.2869(4)
H7E H -0.13090 0.44990 0.33180
H8E H -0.13460 0.27340 0.36610
F1E F 0.0478(14) 0.7593(12) 0.3703(14)
F3E F 0.1140(8) 0.7465(8) 0.2357(10)
F6E F -0.0156(11) 0.6160(6) 0.3460(11)
#END

data_CSD_CIF_VOKXOI
_audit_creation_date 1992-09-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VOKXOI
_chemical_formula_sum 'C20 H16 F6 Fe2 P1'
_chemical_formula_moiety
;
C20 H16 Fe2 1+,F6 P1 1-
;
_journal_coden_Cambridge 36
_journal_volume 417
_journal_year 1991
_journal_page_first C53
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"P.Bruggeller"
"P.Jaitner"
"H.Schottenberger"
"K.E.Schwarzhans"
_chemical_name_systematic
;
1,1'-(1,1'-Ferrocenediyl) hexafluorophosphate
;
_chemical_name_common
;
bis(mu!2$-eta$5!,eta$5!-Fulvalene)-di-iron hexafluorophosphate
;
_cell_volume    931.682
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.829
_exptl_special_details
;
Paper gives dm=1.876, dx=1.884 and R=0.0203; suppl. data gives dcalc.=1.829 
and R=0.315
;
_diffrn_ambient_temperature 301
_refine_special_details
;
Anion is disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0315
_refine_ls_wR_factor_gt 0.0315
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/m'
_symmetry_Int_Tables_number 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,-z
4 1/2-x,1/2+y,-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,z
8 -1/2+x,-1/2-y,z
_cell_length_a 10.606(2)
_cell_length_b 14.027(2)
_cell_length_c 6.901(1)
_cell_angle_alpha 90
_cell_angle_beta 114.84(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
Fe 1.34
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.00000 0.3685(1) 0.00000
C1 C 0.0473(3) 0.4485(2) 0.2771(4)
C2 C 0.1609(3) 0.3884(2) 0.2985(4)
C3 C 0.1131(4) 0.2919(3) 0.2727(5)
C4 C -0.0299(4) 0.2928(3) 0.2324(5)
C5 C -0.0715(3) 0.3894(2) 0.2324(4)
P1? P -0.50000 0.50000 0.00000
F1? F -0.4201(11) 0.5754(7) -0.0592(21)
F2? F -0.3767(10) 0.50000 0.2257(15)
F3? F -0.3978(24) 0.50000 -0.1051(33)
F4? F -0.4084(23) 0.5708(15) 0.1421(44)
H1 H 0.2567(32) 0.4109(23) 0.3225(47)
H2 H 0.1755(33) 0.2308(24) 0.2838(49)
H3 H -0.0940(33) 0.2325(24) 0.2119(49)
H4 H -0.1644(32) 0.4120(23) 0.2155(47)
C1B C -0.0473(3) 0.4485(2) -0.2771(4)
C2B C -0.1609(3) 0.3884(2) -0.2985(4)
C3B C -0.1131(4) 0.2919(3) -0.2727(5)
C4B C 0.0299(4) 0.2928(3) -0.2324(5)
C5B C 0.0715(3) 0.3894(2) -0.2324(4)
C1F C 0.0473(3) 0.5515(2) 0.2771(4)
C1D C -0.0473(3) 0.5515(2) -0.2771(4)
H1B H -0.2567(32) 0.4109(23) -0.3225(47)
H2B H -0.1755(33) 0.2308(24) -0.2838(49)
H3B H 0.0940(33) 0.2325(24) -0.2119(49)
H4B H 0.1644(32) 0.4120(23) -0.2155(47)
Fe1D Fe 0.00000 0.6315(1) 0.00000
C2F C 0.1609(3) 0.6116(2) 0.2985(4)
C5F C -0.0715(3) 0.6106(2) 0.2324(4)
C2D C -0.1609(3) 0.6116(2) -0.2985(4)
C5D C 0.0715(3) 0.6106(2) -0.2324(4)
C3D C -0.1131(4) 0.7081(3) -0.2727(5)
C3F C 0.1131(4) 0.7081(3) 0.2727(5)
C4D C 0.0299(4) 0.7072(3) -0.2324(5)
C4F C -0.0299(4) 0.7072(3) 0.2324(5)
H1F H 0.2567(32) 0.5891(23) 0.3225(47)
H4F H -0.1644(32) 0.5880(23) 0.2155(47)
H1D H -0.2567(32) 0.5891(23) -0.3225(47)
H4D H 0.1644(32) 0.5880(23) -0.2155(47)
H2D H -0.1755(33) 0.7692(24) -0.2838(49)
H2F H 0.1755(33) 0.7692(24) 0.2838(49)
H3D H 0.0940(33) 0.7675(24) -0.2119(49)
H3F H -0.0940(33) 0.7675(24) 0.2119(49)
#END

data_CSD_CIF_VOKXUO
_audit_creation_date 1992-09-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VOKXUO
_chemical_formula_sum 'C20 H16 Co1 F6 Fe1 P1'
_chemical_formula_moiety
;
C20 H16 Co1 Fe1 1+,F6 P1 1-
;
_journal_coden_Cambridge 36
_journal_volume 417
_journal_year 1991
_journal_page_first C53
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"P.Bruggeller"
"P.Jaitner"
"H.Schottenberger"
"K.E.Schwarzhans"
_chemical_name_systematic
;
bis(μ₂-η⁵,η⁵-Fulvalene)-cobalt-iron hexafluorophosphate
;
_cell_volume   1841.202
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.884
_diffrn_ambient_temperature 301
_refine_special_details
;
The anions are disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.029
_refine_ls_wR_factor_gt 0.029
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 13.283(2)
_cell_length_b 14.119(2)
_cell_length_c 10.559(2)
_cell_angle_alpha 90
_cell_angle_beta 111.60(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.33
F 0.64
Fe 1.34
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.00000 0.07663(5) 0.25000
Co1 Co 0.00000 0.35137(5) 0.25000
P1 P 0.00000 0.70468(1) 0.25000
F1 F -0.0507(18) 0.7611(15) 0.1292(17)
F2? F -0.0933(22) 0.6544(14) 0.2575(36)
F3 F -0.1107(10) 0.7470(12) 0.2648(15)
F4? F -0.0707(28) 0.646(1) 0.1283(15)
F5? F -0.0096(21) 0.7818(7) 0.1455(16)
F6 F 0.0100(18) 0.6208(8) 0.1515(16)
C1 C 0.1298(2) 0.1619(3) 0.3472(3)
C2 C 0.0986(3) 0.1112(3) 0.4438(3)
C3 C 0.1062(3) 0.0137(3) 0.4206(4)
C4 C 0.1426(3) 0.0020(3) 0.3125(4)
C5 C 0.1575(3) 0.0928(3) 0.2661(4)
C6 C 0.1323(2) 0.2644(3) 0.3329(4)
C7 C 0.1277(3) 0.3337(3) 0.4284(4)
C8 C 0.1295(3) 0.4244(3) 0.3753(5)
C9 C 0.1352(3) 0.4139(4) 0.2451(6)
C10 C 0.1363(3) 0.3165(4) 0.2186(5)
H1 H 0.078(3) 0.140(3) 0.503(4)
H2 H 0.085(3) -0.030(3) 0.451(4)
H3 H 0.153(4) -0.064(4) 0.259(5)
H4 H 0.199(3) 0.113(3) 0.206(4)
H5 H 0.125(4) 0.317(4) 0.510(5)
H6 H 0.123(4) 0.489(4) 0.394(5)
H7 H 0.127(4) 0.474(4) 0.193(5)
H8 H 0.134(4) 0.293(3) 0.155(5)
C1B C -0.1298(2) 0.1619(3) 0.1528(3)
C2B C -0.0986(3) 0.1112(3) 0.0562(3)
C3B C -0.1062(3) 0.0137(3) 0.0794(4)
C4B C -0.1426(3) 0.0020(3) 0.1875(4)
C5B C -0.1575(3) 0.0928(3) 0.2339(4)
C6B C -0.1323(2) 0.2644(3) 0.1671(4)
C7B C -0.1277(3) 0.3337(3) 0.0716(4)
C8B C -0.1295(3) 0.4244(3) 0.1247(5)
C9B C -0.1352(3) 0.4139(4) 0.2549(6)
C10B C -0.1363(3) 0.3165(4) 0.2814(5)
H1B H -0.078(3) 0.140(3) -0.003(4)
H2B H -0.085(3) -0.030(3) 0.049(4)
H3B H -0.153(4) -0.064(4) 0.241(5)
H4B H -0.199(3) 0.113(3) 0.294(4)
H5B H -0.125(4) 0.317(4) -0.010(5)
H6B H -0.123(4) 0.489(4) 0.106(5)
H7B H -0.127(4) 0.474(4) 0.307(5)
H8B H -0.134(4) 0.293(3) 0.345(5)
F1B F 0.0507(18) 0.7611(15) 0.3708(17)
F3B F 0.1107(10) 0.7470(12) 0.2352(15)
F6B F -0.0100(18) 0.6208(8) 0.3485(16)
#END
