Coexisting Ferroelectric and Ferroelastic Orders in Rare 3D Homochiral Hybrid Bimetal Halides
He, Lei; Shi, Ping-Ping; Zhou, Lin; Liu, Zhi-Bo; Zhang, Wen; Ye, Qiong; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c02084

data_4004015
_publ_section_title
;
 Coexisting Ferroelectric and Ferroelastic Orders in Rare 3D Homochiral
 Hybrid Bimetal Halides
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c02084
_journal_year                    2021
_chemical_absolute_configuration R
_chemical_formula_moiety         'C16 H40 Bi2 Br12 N4 O4 Rb2'
_chemical_formula_sum            'C16 H40 Bi2 Br12 N4 O4 Rb2'
_chemical_formula_weight         1900.22
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.982(4)
_cell_angle_beta                 67.441(5)
_cell_angle_gamma                92.837(4)
_cell_formula_units_Z            1
_cell_length_a                   8.7893(4)
_cell_length_b                   14.0924(7)
_cell_length_c                   9.6968(5)
_cell_measurement_reflns_used    5896
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.990
_cell_measurement_theta_min      2.28
_cell_volume                     1106.15(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.1109
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15431
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    20.993
_exptl_absorpt_correction_T_max  0.021
_exptl_absorpt_correction_T_min  0.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.123
_refine_diff_density_min         -2.801
_refine_diff_density_rms         0.301
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(15)
_refine_ls_extinction_coef       0.00939(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         7249
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                5896
_reflns_number_total             7249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm1c02084_si_003.cif
_cod_data_source_block           R_293K
_cod_original_sg_symbol_Hall     P1
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4004015