
data_AB1607

_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety
 'C17 H18 N2'
_chemical_formula_sum
 'C17 H18 N2'
_chemical_formula_weight          250.33

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system       tetragonal
_space_group_IT_number            82
_space_group_name_H-M_alt         'I -4'
_space_group_name_Hall            'I -4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 'y, -x, -z'
 '-y, x, -z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'

_cell_length_a                    18.6804(6)
_cell_length_b                    18.6804(6)
_cell_length_c                    7.6330(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2663.6(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     1988
_cell_measurement_theta_min       2.9370
_cell_measurement_theta_max       26.1480

_exptl_crystal_description        tablets
_exptl_crystal_colour             Colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.249
_exptl_crystal_F_000              1072
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.52
_exptl_crystal_size_mid           0.42
_exptl_crystal_size_min           0.18
_exptl_absorpt_coefficient_mu     0.074
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_correction_T_min   0.974
_exptl_absorpt_correction_T_max   0.990
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type   'Agilent Xcalibur 3 E'
_diffrn_measurement_method        'omega scans'
_diffrn_detector_area_resol_mean  16.0382
_diffrn_reflns_number             7724
_diffrn_reflns_av_unetI/netI      0.0370
_diffrn_reflns_av_R_equivalents   0.0251
_diffrn_reflns_limit_h_min        -24
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          2.883
_diffrn_reflns_theta_max          28.028
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.906
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.906
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.859
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              2775
_reflns_number_gt                 2305
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.761
_reflns_Friedel_fraction_max      0.803
_reflns_Friedel_fraction_full     0.999

_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection        'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement        'CrysAlisPro, Agilent Technologies'
_computing_data_reduction         'CrysAlisPro, Agilent Technologies'
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0283P)²+0.3558P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 834 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    -1.2(10)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          2775
_refine_ls_number_parameters      180
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0533
_refine_ls_R_factor_gt            0.0400
_refine_ls_wR_factor_ref          0.0771
_refine_ls_wR_factor_gt           0.0718
_refine_ls_goodness_of_fit_ref    1.044
_refine_ls_restrained_S_all       1.043
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
N1 N 0.79603(10) 0.14503(11) 0.6106(2) 0.0419(5) Uani 1 1 d D . . . .
H1 H 0.8332(3) 0.1436(13) 0.5356(8) 0.051(7) Uiso 1 1 d D . . . .
C2 C 0.73756(12) 0.10263(12) 0.5692(3) 0.0368(5) Uani 1 1 d . . . . .
C3 C 0.72762(13) 0.07763(13) 0.3990(3) 0.0425(6) Uani 1 1 d . . . . .
H3A H 0.7625 0.0883 0.3122 0.051 Uiso 1 1 calc R U . . .
C4 C 0.66868(15) 0.03797(14) 0.3542(4) 0.0547(7) Uani 1 1 d . . . . .
H4A H 0.6633 0.0212 0.2374 0.066 Uiso 1 1 calc R U . . .
C5 C 0.61665(16) 0.02213(15) 0.4784(4) 0.0570(7) Uani 1 1 d . . . . .
H5A H 0.5755 -0.0051 0.4480 0.068 Uiso 1 1 calc R U . . .
C6 C 0.62634(14) 0.04706(13) 0.6478(4) 0.0490(7) Uani 1 1 d . . . . .
H6A H 0.5911 0.0364 0.7338 0.059 Uiso 1 1 calc R U . . .
C7 C 0.68549(12) 0.08687(12) 0.6960(3) 0.0401(6) Uani 1 1 d . . . . .
C8 C 0.69575(13) 0.11299(15) 0.8813(3) 0.0496(7) Uani 1 1 d . . . . .
H8A H 0.7177 0.0746 0.9526 0.060 Uiso 1 1 calc R U . . .
H8B H 0.6486 0.1248 0.9331 0.060 Uiso 1 1 calc R U . . .
C9 C 0.74350(13) 0.17900(14) 0.8852(3) 0.0469(6) Uani 1 1 d . . . . .
H9A H 0.7540 0.1918 1.0084 0.056 Uiso 1 1 calc R U . . .
H9B H 0.7179 0.2197 0.8307 0.056 Uiso 1 1 calc R U . . .
C10 C 0.81352(12) 0.16618(13) 0.7879(3) 0.0395(6) Uani 1 1 d . . . . .
C11 C 0.86041(14) 0.23263(13) 0.7846(3) 0.0463(6) Uani 1 1 d . . . . .
H11A H 0.8342 0.2722 0.7271 0.056 Uiso 1 1 calc R U . . .
H11B H 0.9041 0.2228 0.7153 0.056 Uiso 1 1 calc R U . . .
C12 C 0.88157(15) 0.25514(12) 0.9700(3) 0.0452(6) Uani 1 1 d . . . . .
H12A H 0.9231 0.2880 0.9629 0.054 Uiso 1 1 calc R U . . .
H12B H 0.8413 0.2819 1.0231 0.054 Uiso 1 1 calc R U . . .
C13 C 0.90055(11) 0.19361(12) 1.0874(3) 0.0333(5) Uani 1 1 d . . . . .
C14 C 0.93208(12) 0.20484(13) 1.2504(3) 0.0385(6) Uani 1 1 d . . . . .
H14A H 0.9413 0.2525 1.2872 0.046 Uiso 1 1 calc R U . . .
C15 C 0.95025(12) 0.14941(13) 1.3601(3) 0.0408(6) Uani 1 1 d . . . . .
H15A H 0.9721 0.1586 1.4702 0.049 Uiso 1 1 calc R U . . .
C16 C 0.93617(12) 0.07976(13) 1.3070(3) 0.0414(6) Uani 1 1 d . . . . .
H16A H 0.9485 0.0409 1.3813 0.050 Uiso 1 1 calc R U . . .
C17 C 0.90434(11) 0.06666(12) 1.1468(3) 0.0372(5) Uani 1 1 d . . . . .
H17A H 0.8948 0.0188 1.1119 0.045 Uiso 1 1 calc R U . . .
C18 C 0.88615(11) 0.12306(12) 1.0359(3) 0.0319(5) Uani 1 1 d . . . . .
N19 N 0.85642(10) 0.10961(9) 0.8717(2) 0.0376(5) Uani 1 1 d D . . . .
H19 H 0.8419(6) 0.0643(2) 0.853(2) 0.042(7) Uiso 1 1 d D . . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
N1 0.0360(11) 0.0578(13) 0.0318(10) -0.0014(10) 0.0064(9) 0.0002(10)
C2 0.0377(13) 0.0350(13) 0.0378(12) 0.0058(10) 0.0019(10) 0.0110(10)
C3 0.0421(14) 0.0473(15) 0.0382(13) 0.0021(12) 0.0022(11) 0.0097(12)
C4 0.0601(18) 0.0573(17) 0.0467(15) -0.0092(13) -0.0070(14) 0.0074(15)
C5 0.0495(17) 0.0533(18) 0.0681(19) -0.0004(15) -0.0021(15) -0.0059(14)
C6 0.0441(15) 0.0482(15) 0.0545(16) 0.0065(13) 0.0097(13) 0.0023(13)
C7 0.0376(13) 0.0387(13) 0.0440(13) 0.0071(11) 0.0057(11) 0.0109(11)
C8 0.0423(14) 0.0627(17) 0.0439(14) 0.0013(13) 0.0117(12) 0.0051(13)
C9 0.0449(14) 0.0584(17) 0.0374(13) -0.0070(12) 0.0037(12) 0.0122(13)
C10 0.0414(14) 0.0437(14) 0.0332(12) -0.0020(11) 0.0016(11) 0.0063(11)
C11 0.0525(15) 0.0400(15) 0.0464(13) 0.0049(12) 0.0018(12) 0.0041(12)
C12 0.0541(16) 0.0326(13) 0.0488(15) -0.0024(11) 0.0007(12) 0.0033(12)
C13 0.0323(12) 0.0305(12) 0.0371(12) -0.0033(10) 0.0060(10) 0.0019(9)
C14 0.0294(12) 0.0389(13) 0.0471(14) -0.0126(11) 0.0050(10) -0.0023(10)
C15 0.0332(13) 0.0532(16) 0.0360(12) -0.0005(12) -0.0007(10) -0.0017(11)
C16 0.0338(13) 0.0458(15) 0.0446(14) 0.0081(12) 0.0021(11) 0.0010(11)
C17 0.0353(13) 0.0318(12) 0.0446(13) -0.0006(11) 0.0032(11) 0.0005(10)
C18 0.0267(12) 0.0330(12) 0.0361(12) -0.0032(10) 0.0048(9) 0.0034(10)
N19 0.0435(11) 0.0311(11) 0.0382(10) -0.0054(9) -0.0047(9) 0.0036(9)

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
N1 C2 1.386(3) . ?
N1 C10 1.447(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.403(3) . ?
C3 C4 1.371(4) . ?
C4 C5 1.390(4) . ?
C5 C6 1.387(4) . ?
C6 C7 1.382(3) . ?
C7 C8 1.509(3) . ?
C8 C9 1.522(4) . ?
C9 C10 1.523(3) . ?
C10 N19 1.473(3) . ?
C10 C11 1.519(3) . ?
C11 C12 1.528(3) . ?
C12 C13 1.500(3) . ?
C13 C14 1.393(3) . ?
C13 C18 1.401(3) . ?
C14 C15 1.374(3) . ?
C15 C16 1.388(3) . ?
C16 C17 1.382(3) . ?
C17 C18 1.393(3) . ?
C18 N19 1.394(3) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C2 N1 C10 123.19(18) . . ?
N1 C2 C3 120.6(2) . . ?
N1 C2 C7 120.6(2) . . ?
C3 C2 C7 118.7(2) . . ?
C4 C3 C2 121.4(2) . . ?
C3 C4 C5 120.4(3) . . ?
C6 C5 C4 118.3(3) . . ?
C7 C6 C5 122.2(2) . . ?
C6 C7 C2 119.0(2) . . ?
C6 C7 C8 121.7(2) . . ?
C2 C7 C8 119.4(2) . . ?
C7 C8 C9 110.8(2) . . ?
C8 C9 C10 111.5(2) . . ?
N1 C10 N19 109.47(18) . . ?
N1 C10 C11 109.75(19) . . ?
N19 C10 C11 106.24(19) . . ?
N1 C10 C9 107.77(19) . . ?
N19 C10 C9 111.60(19) . . ?
C11 C10 C9 112.0(2) . . ?
C10 C11 C12 111.0(2) . . ?
C13 C12 C11 113.8(2) . . ?
C14 C13 C18 118.2(2) . . ?
C14 C13 C12 121.2(2) . . ?
C18 C13 C12 120.5(2) . . ?
C15 C14 C13 122.4(2) . . ?
C14 C15 C16 118.8(2) . . ?
C17 C16 C15 120.4(2) . . ?
C16 C17 C18 120.6(2) . . ?
C17 C18 N19 120.5(2) . . ?
C17 C18 C13 119.6(2) . . ?
N19 C18 C13 119.9(2) . . ?
C18 N19 C10 118.57(18) . . ?

_refine_diff_density_max    0.100
_refine_diff_density_min   -0.134
_refine_diff_density_rms    0.026



#===END
