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_7710137
_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            'C48 H112 Bi2 Cu2 I16 N8'
_chemical_formula_weight         3376.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-11-04 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.686(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7108(11)
_cell_length_b                   17.4002(11)
_cell_length_c                   26.3343(16)
_cell_measurement_reflns_used    9222
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.31
_cell_measurement_theta_min      2.32
_cell_volume                     8573.1(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            69886
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.440
_diffrn_reflns_theta_min         1.781
_exptl_absorpt_coefficient_mu    10.378
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.616
_exptl_crystal_description       prism
_exptl_crystal_F_000             6112
_refine_diff_density_max         6.197
_refine_diff_density_min         -6.381
_refine_diff_density_rms         0.325
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.546(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         29237
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+250.5447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                22231
_reflns_number_total             29237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00991a2.cif
_cod_data_source_block           123
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7710137
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              34057