Dehydration-activated structural phase transition in a two-dimensional hybrid double perovskite
Ren , Rui-Ying; Su, Chang-Yuan; Shao , Ting; Zhang, Zhixu; Huang, Pei-Zhi; Zhang, Yi; Jia, Qiang-Qiang; Fu, Da-Wei; Dalton Transactions  (2022) –; doi:10.1039/D2DT00991A

data_7710138
_publ_section_title
;
 Dehydration-activated structural phase transition in a two-dimensional
 hybrid double perovskite
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00991A
_journal_year                    2022
_chemical_formula_sum            'C24 H56 Bi Cu I8 N4'
_chemical_formula_weight         1688.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-16 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.149(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.313(3)
_cell_length_b                   9.211(4)
_cell_length_c                   26.573(10)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.34
_cell_volume                     2279.0(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      400(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46020
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         2.187
_exptl_absorpt_coefficient_mu    9.759
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.460
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_refine_diff_density_max         4.605
_refine_diff_density_min         -4.402
_refine_diff_density_rms         0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         4672
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.1152
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1817P)^2^+60.8862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3498
_refine_ls_wR_factor_ref         0.3673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3360
_reflns_number_total             4672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00991a2.cif
_cod_data_source_block           P21-C
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710138
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              97421