Metaelectric multiphase transitions in a highly polarizable molecular crystal.
Horiuchi, Sachio; Ishibashi, Shoji; Haruki, Rie; Kumai, Reiji; Inada, Satoshi; Aoyagi, Shigenobu; Chemical science 11 (2020) 6183–6192; doi:10.1039/d0sc01687j

data_1558052
_publ_section_title
;
 Metaelectric multiphase transitions in a highly polarizable molecular
 crystal.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6183
_journal_page_last               6192
_journal_paper_doi               10.1039/d0sc01687j
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C15 H12 N4'
_chemical_formula_sum            'C15 H12 N4'
_chemical_formula_weight         248.29
_chemical_name_systematic        bis-(1H-benzimidazol-2-yl)-methane
_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_Hall           'P 4w'
_space_group_name_H-M_alt        'P 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-03-11 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   18.2293(3)
_cell_length_b                   18.2293(3)
_cell_length_c                   15.6088(7)
_cell_measurement_reflns_used    22181
_cell_measurement_temperature    160
_cell_measurement_theta_max      65.38
_cell_measurement_theta_min      2.42
_cell_volume                     5186.9(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      160
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.743
_diffrn_measurement_device_type  'IP DSC (Rigaku)'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.743
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33910
_diffrn_reflns_point_group_measured_fraction_full 0.825
_diffrn_reflns_point_group_measured_fraction_max 0.559
_diffrn_reflns_theta_full        36.870
_diffrn_reflns_theta_max         65.380
_diffrn_reflns_theta_min         2.223
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, ????)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080.00
_exptl_crystal_preparation       'dielectric properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details
;
 Flack x determined using 2143 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     685
_refine_ls_number_reflns         18269
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.3093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.2036
_reflns_Friedel_coverage         0.467
_reflns_Friedel_fraction_full    0.710
_reflns_Friedel_fraction_max     0.366
_reflns_number_gt                8131
_reflns_number_total             18269
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0sc01687j2.cif
_cod_data_source_block           BI2C_LT
_cod_depositor_comments
;Adding full bibliography for 1558050--1558054.cif.

 Adding full bibliography for 1558050--1558054.cif.
;
_cod_database_code               1558052
_shelx_res_checksum              44795