#------------------------------------------------------------------------------
#$Date: 2022-11-28 11:55:11 +0200 (Mon, 28 Nov 2022) $
#$Revision: 279597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/62/8106276.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8106276
loop_
_publ_author_name
'Bao-Xi, Miao'
'Hao, Sun'
'Zhong-Hai, Ni'
_publ_section_title
;
 Crystal structure of 1,1-di(4-cyanophenyl)-2,2-diphenylethene, C28H18N2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              727
_journal_page_last               729
_journal_paper_doi               10.1515/ncrs-2018-0076
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C28 H18 N2'
_chemical_formula_sum            'C28 H18 N2'
_chemical_formula_weight         382.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8955(6)
_cell_length_b                   11.0163(6)
_cell_length_c                   19.9752(14)
_cell_measurement_reflns_used    2134
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      3.01
_cell_volume                     2177.5(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20003
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.357
_diffrn_reflns_theta_min         3.438
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       Trip
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0434P)²+0.9096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1012
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1949
_reflns_number_total             2229
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0076_suppl.cif
_cod_data_source_block           TPE2
_cod_database_code               8106276
_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+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
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 0.55161(13) 0.76255(11) 0.50231(6) 0.0376(3) Uani 1 1 d . . . . .
C1 C 0.57888(14) 0.67316(12) 0.47676(7) 0.0274(3) Uani 1 1 d . . . . .
C2 C 0.61666(13) 0.56147(11) 0.44331(6) 0.0228(3) Uani 1 1 d . . . . .
C3 C 0.73620(13) 0.50308(11) 0.46132(6) 0.0249(3) Uani 1 1 d . . . . .
H3 H 0.7888 0.5332 0.4962 0.030 Uiso 1 1 calc R U . . .
C4 C 0.77618(12) 0.39994(11) 0.42703(6) 0.0224(3) Uani 1 1 d . . . . .
H4 H 0.8548 0.3598 0.4398 0.027 Uiso 1 1 calc R U . . .
C5 C 0.69997(12) 0.35547(10) 0.37361(6) 0.0189(3) Uani 1 1 d . . . . .
C6 C 0.57695(12) 0.41189(11) 0.35840(6) 0.0216(3) Uani 1 1 d . . . . .
H6 H 0.5227 0.3802 0.3246 0.026 Uiso 1 1 calc R U . . .
C7 C 0.53510(12) 0.51390(11) 0.39279(6) 0.0234(3) Uani 1 1 d . . . . .
H7 H 0.4531 0.5506 0.3823 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7500 0.2500 0.33368(8) 0.0191(3) Uani 1 2 d S T P . .
C9 C 0.7500 0.2500 0.26570(9) 0.0206(4) Uani 1 2 d S T P . .
C10 C 0.78197(13) 0.13901(11) 0.22566(6) 0.0224(3) Uani 1 1 d . . . . .
C11 C 0.72256(13) 0.02739(11) 0.24041(7) 0.0260(3) Uani 1 1 d . . . . .
H11 H 0.6598 0.0218 0.2749 0.031 Uiso 1 1 calc R U . . .
C12 C 0.75656(15) -0.07574(12) 0.20389(7) 0.0333(3) Uani 1 1 d . . . . .
H12 H 0.7172 -0.1499 0.2146 0.040 Uiso 1 1 calc R U . . .
C13 C 0.84816(16) -0.06912(13) 0.15191(8) 0.0377(4) Uani 1 1 d . . . . .
H13 H 0.8714 -0.1386 0.1281 0.045 Uiso 1 1 calc R U . . .
C14 C 0.90509(17) 0.04175(14) 0.13558(7) 0.0380(4) Uani 1 1 d . . . . .
H14 H 0.9656 0.0471 0.1001 0.046 Uiso 1 1 calc R U . . .
C15 C 0.87219(15) 0.14520(13) 0.17196(7) 0.0303(3) Uani 1 1 d . . . . .
H15 H 0.9107 0.2193 0.1604 0.036 Uiso 1 1 calc R U . . .
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'
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
N1 C1 C2 178.34(15) . .
C3 C2 C7 120.31(11) . .
C3 C2 C1 119.46(12) . .
C7 C2 C1 120.23(12) . .
C4 C3 C2 119.58(12) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 120.79(11) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 C6 118.68(11) . .
C4 C5 C8 120.15(10) . .
C6 C5 C8 121.16(10) . .
C7 C6 C5 120.93(11) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C6 C7 C2 119.50(11) . .
C6 C7 H7 120.3 . .
C2 C7 H7 120.3 . .
C9 C8 C5 122.27(7) . 2_655
C9 C8 C5 122.27(7) . .
C5 C8 C5 115.45(14) 2_655 .
C8 C9 C10 122.35(7) . 2_655
C8 C9 C10 122.35(7) . .
C10 C9 C10 115.31(14) 2_655 .
C11 C10 C15 118.34(12) . .
C11 C10 C9 121.26(11) . .
C15 C10 C9 120.41(11) . .
C12 C11 C10 120.48(13) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C13 C12 C11 120.67(14) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 119.42(13) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C13 C14 C15 120.32(14) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C14 C15 C10 120.73(13) . .
C14 C15 H15 119.6 . .
C10 C15 H15 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.1414(18) .
C1 C2 1.4492(17) .
C2 C3 1.3937(18) .
C2 C7 1.3943(18) .
C3 C4 1.3845(17) .
C3 H3 0.9300 .
C4 C5 1.3954(17) .
C4 H4 0.9300 .
C5 C6 1.4002(17) .
C5 C8 1.4938(14) .
C6 C7 1.3806(17) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.358(2) .
C8 C5 1.4937(14) 2_655
C9 C10 1.4949(15) 2_655
C9 C10 1.4949(15) .
C10 C11 1.3945(18) .
C10 C15 1.3972(19) .
C11 C12 1.3914(18) .
C11 H11 0.9300 .
C12 C13 1.380(2) .
C12 H12 0.9300 .
C13 C14 1.384(2) .
C13 H13 0.9300 .
C14 C15 1.3902(19) .
C14 H14 0.9300 .
C15 H15 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C7 C2 C3 C4 2.42(19) . . . .
C1 C2 C3 C4 -176.57(12) . . . .
C2 C3 C4 C5 1.58(19) . . . .
C3 C4 C5 C6 -4.63(18) . . . .
C3 C4 C5 C8 175.15(11) . . . .
C4 C5 C6 C7 3.79(18) . . . .
C8 C5 C6 C7 -175.99(11) . . . .
C5 C6 C7 C2 0.11(18) . . . .
C3 C2 C7 C6 -3.25(19) . . . .
C1 C2 C7 C6 175.73(12) . . . .
C4 C5 C8 C9 -132.77(9) . . . .
C6 C5 C8 C9 47.00(12) . . . .
C4 C5 C8 C5 47.23(9) . . . 2_655
C6 C5 C8 C5 -133.00(12) . . . 2_655
C5 C8 C9 C10 -171.43(8) 2_655 . . 2_655
C5 C8 C9 C10 8.57(8) . . . 2_655
C5 C8 C9 C10 8.57(8) 2_655 . . .
C5 C8 C9 C10 -171.43(8) . . . .
C8 C9 C10 C11 47.38(13) . . . .
C10 C9 C10 C11 -132.62(13) 2_655 . . .
C8 C9 C10 C15 -133.00(10) . . . .
C10 C9 C10 C15 47.00(10) 2_655 . . .
C15 C10 C11 C12 2.31(19) . . . .
C9 C10 C11 C12 -178.06(11) . . . .
C10 C11 C12 C13 -0.9(2) . . . .
C11 C12 C13 C14 -0.9(2) . . . .
C12 C13 C14 C15 1.1(2) . . . .
C13 C14 C15 C10 0.3(2) . . . .
C11 C10 C15 C14 -2.0(2) . . . .
C9 C10 C15 C14 178.33(12) . . . .
