Ferroelectricity and antiferromagnetism in organic‒inorganic hybrid (1,4-bis(imidazol-1-ylmethyl)benzene)CuCl4·H2O
Jiang, Chunli; Luo, Qianqian; Fu, Hanmei; Lin, Hechun; Luo, Chunhua; Wang, Jianlu; Meng, Xiangjian; Peng, Hui; Duan, Chun-Gang; Chu, Junhao; CrystEngComm 22 (2020) 587–592; doi:10.1039/C9CE01607D

data_7235172
_publ_section_title
;
 Ferroelectricity and antiferromagnetism in organic--inorganic hybrid
 (1,4-bis(imidazol-1-ylmethyl)benzene)CuCl4&#x00B7;H2O
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              587
_journal_page_last               592
_journal_paper_doi               10.1039/C9CE01607D
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C14 H16 N4, Cl4 Cu, H2 O'
_chemical_formula_sum            'C14 H18 Cl4 Cu N4 O'
_chemical_formula_weight         463.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-05-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2019-08-01 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.7160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1235(2)
_cell_length_b                   11.1935(4)
_cell_length_c                   11.6744(4)
_cell_measurement_reflns_used    8350
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      68.14
_cell_measurement_theta_min      3.82
_cell_volume                     922.45(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8084
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.185
_diffrn_reflns_theta_min         3.949
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.089
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.2746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1449 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.3647.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.049(18)
_refine_ls_extinction_coef       0.0252(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2993
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0409P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0678
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                2979
_reflns_number_total             2993
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01607d2.cif
_cod_data_source_block           b
_cod_depositor_comments
;Adding full bibliography for 7235172.cif.

 Adding full bibliography for 7235172.cif.
;
_cod_database_code               7235172
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.951(18) 0.049(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Riding coordinates:
 O1(H1A,H1B)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N2(H2), C1(H1), C6(H6), C10(H10), C7(H7), C11(H11), C12(H12),
 C13(H13), C2(H2A), C14(H14), C3(H3)
;
_shelx_res_checksum              50920
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'