Coexistence of Magnetic and Electric Orderings in a Divalent Cr2±Based Multiaxial Molecular Ferroelectric
Ai, Yong; Sun, Rong; Zeng, Yu-Ling; Liu, Jun-Chao; Tang, Yuan-Yuan; Wang, Bing-Wu; Wang, Zheming; Gao, Song; Xiong, Ren-Gen; Chemical Science  (2021) –; doi:10.1039/D1SC01871J

data_1563533
_publ_section_title
;
 Coexistence of Magnetic and Electric Orderings in a Divalent Cr2+-Based
 Multiaxial Molecular Ferroelectric
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01871J
_journal_year                    2021
_chemical_formula_moiety         'Cl6 Cr2, 2(C4 H11 Cl N)'
_chemical_formula_sum            'C8 H22 Cl8 Cr2 N2'
_chemical_formula_weight         533.88
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-09 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.97
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6436(7)
_cell_length_b                   9.1155(10)
_cell_length_c                   16.003(19)
_cell_measurement_reflns_used    4977
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      31.3170
_cell_measurement_theta_min      2.5270
_cell_volume                     969.0(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9800
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         25.241
_diffrn_reflns_theta_min         2.234
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       Prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.692
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.287
_refine_ls_abs_structure_details
;
 Flack x determined using 1140 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(5)
_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     187
_refine_ls_number_reflns         3344
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0861
_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^)+(0.1727P)^2^+4.5919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2438
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.913
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                2971
_reflns_number_total             3344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01871j2.cif
_cod_data_source_block           Pc
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               1563533
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.705
_shelx_res_checksum              2942
_shelx_hkl_checksum              76676