
#######################################################################
#
#                 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_CUTWAP
_audit_creation_date 1986-02-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CUTWAP
_chemical_formula_sum 'C4 H6 B2 F2 O5'
_chemical_formula_moiety
;
C4 H6 B2 F2 O5
;
_journal_coden_Cambridge 644
_journal_volume 39
_journal_year 1984
_journal_page_first 1717
_journal_name_full 'Z.Naturforsch.,B:Chem.Sci. '
loop_
_publ_author_name
"H.Binder"
"W.Matheis"
"H.-J.Deiseroth"
"Han Fu-Son"
_chemical_name_systematic
;
1,5-Difluoro-3,7-dimethyl-2,4,6,8,9-pentaoxa-1,5-diborabicyclo(3.3.1)nonadiene
;
_chemical_melting_point 478.15
_cell_volume    390.233
_exptl_crystal_colour 'colorless'
_exptl_special_details
;
Melting point range 478.15-479.15K
Unit cell parameters on page 1719 differ from those reported in Table IIa 
(cyclic permutation). The former are correct
;
_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 0.086
_refine_ls_wR_factor_gt 0.086
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P m m n'
_symmetry_Int_Tables_number 59
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,z
3 x,1/2-y,z
4 1/2-x,1/2-y,z
5 -x,-y,-z
6 -1/2+x,-y,-z
7 -x,-1/2+y,-z
8 -1/2+x,-1/2+y,-z
_cell_length_a 8.796(2)
_cell_length_b 9.772(3)
_cell_length_c 4.540(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
B 0.83
F 0.64
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.25000 0.25000 0.371(1)
O2 O 0.1231(4) 0.3739(4) 0.7576(6)
B1 B 0.122(1) 0.25000 0.551(2)
F1 F -0.0169(5) 0.25000 0.4144(9)
C1 C 0.25000 0.4261(9) 0.830(1)
C2 C 0.25000 0.5541(9) 1.017(1)
B1A B 0.378(1) 0.25000 0.551(2)
O2B O 0.1231(4) 0.1261(4) 0.7576(6)
O2A O 0.3769(4) 0.3739(4) 0.7576(6)
O2C O 0.3769(4) 0.1261(4) 0.7576(6)
F1A F 0.5169(5) 0.25000 0.4144(9)
C1B C 0.25000 0.0739(9) 0.830(1)
C2B C 0.25000 -0.0541(9) 1.017(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 B1 1.391 1_555 1_555
O2 B1 1.532 1_555 1_555
B1 F1 1.370 1_555 1_555
C1 O2 1.271 1_555 1_555
C2 C1 1.512 1_555 1_555
B1A O1 1.391 1_555 1_555
O2B B1 1.532 1_555 1_555
O2A C1 1.271 1_555 1_555
O2C B1A 1.532 1_555 1_555
F1A B1A 1.370 1_555 1_555
C1B O2B 1.271 1_555 1_555
C2B C1B 1.512 1_555 1_555
B1A O2A 1.532 1_555 1_555
O2C C1B 1.271 1_555 1_555
#END

data_CSD_CIF_DOJJUI
_audit_creation_date 2009-02-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DOJJUI
_database_code_depnum_ccdc_archive 'CCDC 666799'
_chemical_formula_sum 'C20 H36 B2 O5'
_chemical_formula_moiety
;
C20 H36 B2 O5
;
_journal_coden_Cambridge 644
_journal_volume 63
_journal_year 2008
_journal_page_first 275
_journal_name_full 'Z.Naturforsch.,B:Chem.Sci. '
loop_
_publ_author_name
"B.Wrackmeyer"
"E.Khan"
"R.Kempe"
_chemical_name_systematic
;
1,5-Dicyclo-octyl-3,7-dimethyl-4,8,9-trioxa-2,6-dioxonia-1,5-diboratabicyclo[3
.3.1]nonane
;
_cell_volume   1025.432
_exptl_crystal_colour 'colorless'
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'pentane'
_diffrn_ambient_temperature 133
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0723
_refine_ls_wR_factor_gt 0.0723
_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 8.8325(8)
_cell_length_b 11.2603(10)
_cell_length_c 11.3627(10)
_cell_angle_alpha 112.147(7)
_cell_angle_beta 97.648(7)
_cell_angle_gamma 95.100(7)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.25251(19) 0.19513(16) 0.43037(16)
H1 H 0.33350 0.16460 0.37700
C2 C 0.0932(2) 0.14226(16) 0.33978(16)
H2 H 0.04430 0.06820 0.35540
H3 H 0.02670 0.21090 0.36340
C3 C 0.0971(2) 0.09761(17) 0.19559(17)
H4 H 0.13600 0.01330 0.16700
H5 H -0.01040 0.08200 0.14900
C4 C 0.1942(2) 0.18858(18) 0.15352(17)
H6 H 0.30200 0.20300 0.19920
H7 H 0.19450 0.14330 0.06010
C5 C 0.1459(2) 0.32078(19) 0.17568(18)
H8 H 0.03770 0.30650 0.13080
H9 H 0.21070 0.36320 0.13370
C6 C 0.1561(2) 0.41539(18) 0.31564(19)
H10 H 0.06510 0.39030 0.34820
H11 H 0.15000 0.50320 0.31680
C7 C 0.3029(2) 0.42230(17) 0.40900(18)
H12 H 0.38420 0.39120 0.35770
H13 H 0.33940 0.51440 0.46660
C8 C 0.2860(2) 0.34465(17) 0.49327(17)
H14 H 0.20200 0.37480 0.54160
H15 H 0.38260 0.36910 0.55780
C9 C 0.15030(19) 0.19034(15) 0.73446(16)
C10 C 0.0220(2) 0.23457(19) 0.80524(18)
H16 H 0.04970 0.24180 0.89440
H17 H -0.07230 0.17170 0.76230
H18 H 0.00430 0.31940 0.80560
C11 C 0.30463(19) -0.06815(16) 0.54980(16)
C12 C 0.2816(2) -0.21211(17) 0.48904(17)
H19 H 0.22030 -0.24190 0.40190
H20 H 0.22700 -0.24730 0.54120
H21 H 0.38230 -0.24210 0.48390
C13 C 0.5642(2) 0.18687(16) 0.84155(16)
H22 H 0.65440 0.15970 0.79870
C14 C 0.5543(2) 0.11875(16) 0.93546(16)
H23 H 0.46550 0.14420 0.97910
H24 H 0.53130 0.02410 0.88400
C15 C 0.6971(2) 0.14521(16) 1.03995(17)
H25 H 0.71550 0.06190 1.04560
H26 H 0.78780 0.17770 1.01200
C16 C 0.6879(2) 0.24209(18) 1.17494(17)
H27 H 0.61830 0.19870 1.21300
H28 H 0.79200 0.26360 1.22910
C17 C 0.6316(2) 0.36837(17) 1.18340(17)
H29 H 0.52690 0.34690 1.13030
H30 H 0.62180 0.41800 1.27410
C18 C 0.7312(2) 0.45610(17) 1.14076(18)
H31 H 0.83690 0.47480 1.19170
H32 H 0.69040 0.53940 1.16330
C19 C 0.7433(2) 0.40522(18) 0.99734(17)
H33 H 0.81890 0.34360 0.98200
H34 H 0.78500 0.47910 0.97810
C20 C 0.5908(2) 0.33670(17) 0.90131(17)
H35 H 0.50390 0.36580 0.94630
H36 H 0.58570 0.36700 0.82980
B1 B 0.2730(2) 0.14394(18) 0.54300(18)
B2 B 0.4161(2) 0.13911(18) 0.72993(18)
O1 O 0.41147(13) 0.18826(11) 0.63284(11)
O2 O 0.26915(14) 0.16971(12) 0.79524(11)
O3 O 0.13331(13) 0.17542(11) 0.61690(11)
O4 O 0.38191(15) -0.01264(11) 0.66431(11)
O5 O 0.24464(14) -0.00846(11) 0.48510(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 1.000 1_555 1_555
C2 C1 1.548 1_555 1_555
H2 C2 0.991 1_555 1_555
H3 C2 0.990 1_555 1_555
C3 C2 1.528 1_555 1_555
H4 C3 0.990 1_555 1_555
H5 C3 0.989 1_555 1_555
C4 C3 1.528 1_555 1_555
H6 C4 0.990 1_555 1_555
H7 C4 0.990 1_555 1_555
C5 C4 1.523 1_555 1_555
H8 C5 0.990 1_555 1_555
H9 C5 0.990 1_555 1_555
C6 C5 1.530 1_555 1_555
H10 C6 0.990 1_555 1_555
H11 C6 0.990 1_555 1_555
C7 C6 1.538 1_555 1_555
H12 C7 0.990 1_555 1_555
H13 C7 0.990 1_555 1_555
C8 C1 1.543 1_555 1_555
H14 C8 0.990 1_555 1_555
H15 C8 0.990 1_555 1_555
C9 C10 1.490 1_555 1_555
C10 H16 0.980 1_555 1_555
H17 C10 0.980 1_555 1_555
H18 C10 0.980 1_555 1_555
C11 C12 1.485 1_555 1_555
C12 H19 0.980 1_555 1_555
H20 C12 0.980 1_555 1_555
H21 C12 0.980 1_555 1_555
C13 H22 1.000 1_555 1_555
C14 C13 1.538 1_555 1_555
H23 C14 0.990 1_555 1_555
H24 C14 0.989 1_555 1_555
C15 C14 1.535 1_555 1_555
H25 C15 0.990 1_555 1_555
H26 C15 0.990 1_555 1_555
C16 C15 1.529 1_555 1_555
H27 C16 0.990 1_555 1_555
H28 C16 0.990 1_555 1_555
C17 C16 1.521 1_555 1_555
H29 C17 0.990 1_555 1_555
H30 C17 0.990 1_555 1_555
C18 C17 1.518 1_555 1_555
H31 C18 0.990 1_555 1_555
H32 C18 0.989 1_555 1_555
C19 C18 1.533 1_555 1_555
H33 C19 0.990 1_555 1_555
H34 C19 0.990 1_555 1_555
C20 C13 1.545 1_555 1_555
H35 C20 0.990 1_555 1_555
H36 C20 0.990 1_555 1_555
B1 C1 1.586 1_555 1_555
B2 C13 1.590 1_555 1_555
O1 B1 1.401 1_555 1_555
O2 C9 1.267 1_555 1_555
O3 C9 1.268 1_555 1_555
O4 C11 1.274 1_555 1_555
O5 C11 1.267 1_555 1_555
C7 C8 1.533 1_555 1_555
C19 C20 1.546 1_555 1_555
B1 O3 1.575 1_555 1_555
B1 O5 1.571 1_555 1_555
B2 O1 1.406 1_555 1_555
B2 O2 1.580 1_555 1_555
B2 O4 1.567 1_555 1_555
#END

data_CSD_CIF_TACETB
_audit_creation_date 1972-12-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TACETB
_chemical_formula_sum 'C8 H12 B2 O9'
_chemical_formula_moiety
;
C8 H12 B2 O9
;
_journal_coden_Cambridge 186
_journal_year 1972
_journal_page_first 1639
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"A.D.Negro"
"L.Ungaretti"
"A.Perotti"
_chemical_name_systematic
;
Tetra-acetyl diborate
;
_chemical_melting_point 420.15
_cell_volume   1225.754
_exptl_crystal_density_diffrn 1.483
_exptl_special_details
;
Melting point range 420.15-421.15K
Decomposes in air

;
_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 0.05
_refine_ls_wR_factor_gt 0.05
_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 7.528(3)
_cell_length_b 8.231(7)
_cell_length_c 19.891(5)
_cell_angle_alpha 90
_cell_angle_beta 96.0(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
B 0.83
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1 B -0.10920 0.36780 0.37760
B2 B -0.14680 0.28120 0.48320
C1 C -0.23080 0.09550 0.39130
C2 C -0.31360 -0.05600 0.36270
C3 C 0.15340 0.29000 0.45080
C4 C 0.35140 0.27780 0.46720
C5 C -0.19420 0.22060 0.60040
C6 C -0.26030 0.29890 0.66000
C7 C -0.27550 0.52240 0.28910
C8 C -0.24960 0.64460 0.23530
H1 H -0.26100 -0.15900 0.38200
H2 H -0.20600 0.58000 0.20000
H3 H -0.14400 0.74900 0.25200
H4 H -0.34900 0.70900 0.22400
H5 H -0.33900 -0.05700 0.31200
H6 H -0.41500 -0.09900 0.38100
H7 H 0.37600 0.37400 0.51100
H8 H 0.40000 0.35600 0.43400
H9 H 0.37300 0.15400 0.47700
H10 H -0.20000 0.38500 0.67400
H11 H -0.27800 0.21700 0.69400
H12 H -0.35700 0.38100 0.65200
O1 O -0.17540 0.19790 0.35060
O2 O -0.22220 0.11700 0.45460
O3 O -0.12010 0.48060 0.32390
O4 O -0.18290 0.40450 0.43660
O5 O -0.21450 0.31500 0.54590
O6 O 0.09360 0.33840 0.39290
O7 O 0.05590 0.24960 0.49640
O8 O -0.12960 0.08440 0.60070
O9 O -0.41510 0.46110 0.30000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
B1 O1 1.561 1_555 1_555
B2 O2 1.551 1_555 1_555
C1 C2 1.481 1_555 1_555
C2 H1 0.996 1_555 1_555
C3 C4 1.496 1_555 1_555
C4 H7 1.178 1_555 1_555
C5 C6 1.480 1_555 1_555
C6 H10 0.871 1_555 1_555
C7 C8 1.496 1_555 1_555
C8 H2 0.965 1_555 1_555
H3 C8 1.194 1_555 1_555
H4 C8 0.925 1_555 1_555
H5 C2 1.007 1_555 1_555
H6 C2 0.948 1_555 1_555
H8 C4 1.017 1_555 1_555
H9 C4 1.047 1_555 1_555
H11 C6 0.974 1_555 1_555
H12 C6 0.994 1_555 1_555
O1 C1 1.269 1_555 1_555
O2 C1 1.266 1_555 1_555
O3 B1 1.411 1_555 1_555
O4 B1 1.383 1_555 1_555
O5 B2 1.423 1_555 1_555
O6 B1 1.544 1_555 1_555
O7 B2 1.543 1_555 1_555
O8 C5 1.222 1_555 1_555
O9 C7 1.206 1_555 1_555
B2 O4 1.382 1_555 1_555
C3 O6 1.257 1_555 1_555
C3 O7 1.269 1_555 1_555
C5 O5 1.330 1_555 1_555
C7 O3 1.340 1_555 1_555
#END
