The crystal structure of 1,2-bis(4-pyridyl)ethane - 4,4-dihydroxydiphenylmethane (1/1), C25H21N2O2
Cheng, Jie; Chen, Jue; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 915–917; doi:10.1515/ncrs-2021-0148

data_8104622
_publ_section_title
;
 The crystal structure of 1,2-bis(4-pyridyl)ethane -
 4,4-dihydroxydiphenylmethane (1/1), C25H21N2O2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              915
_journal_page_last               917
_journal_paper_doi               10.1515/ncrs-2021-0148
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C13 H12 O2, C12 H10 N2'
_chemical_formula_sum            'C25 H22 N2 O2'
_chemical_formula_weight         382.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 95.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.041(2)
_cell_length_b                   7.8592(16)
_cell_length_c                   24.131(5)
_cell_measurement_reflns_used    4476
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2085.1(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998) [1]'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998) [1]'
_computing_data_reduction        'CrystalStructure (Rigaku, 1998) [1]'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016) [2,3]'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016) [2,3]'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016) [2,3]'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016) [2,3]'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7912
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         3.186
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.027
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0486
_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/[\s^2^(Fo^2^)+(0.0653P)^2^+0.4872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1402
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1121
_reflns_number_total             1833
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0148_suppl.cif
_cod_data_source_block           shx97
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8104622
_shelx_res_checksum              24776
_shelx_hkl_checksum              79922