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_1563534
_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         'C4 H11 Cl4 Cr N'
_chemical_formula_sum            'C4 H11 Cl4 Cr N'
_chemical_formula_weight         266.96
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_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
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.4058(10)
_cell_length_b                   9.4058(10)
_cell_length_c                   6.6531(8)
_cell_measurement_reflns_used    481
_cell_measurement_temperature    415(2)
_cell_measurement_theta_max      25.7960
_cell_measurement_theta_min      3.9380
_cell_volume                     509.74(10)
_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      415(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0805
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1534
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        24.880
_diffrn_reflns_theta_max         24.880
_diffrn_reflns_theta_min         2.500
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.105
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.691
_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    1.739
_exptl_crystal_description       Prism
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         323
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1901
_refine_ls_R_factor_gt           0.1247
_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^)+(0.1432P)^2^+3.8377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3090
_refine_ls_wR_factor_ref         0.3474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                191
_reflns_number_total             323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01871j2.cif
_cod_data_source_block           P63m
_cod_original_cell_volume        509.74(12)
_cod_database_code               1563534
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.716
_shelx_res_checksum              50125
_shelx_hkl_checksum              84882