The construction of a two-dimensional organic-inorganic hybrid double perovskite ferroelastic with high Tc and narrow band gap
Su, Chang-Yuan; Yao, Yefeng; Zhang, Zhixu; Wang, Ying; Chen, Ming; Huang, Pei-Zhi; Zhang, Yi; Qiao, Wencheng; Fu, Da-Wei; Chemical Science  (2022) –; doi:10.1039/D1SC07045B

data_1566719
_publ_section_title
;
 The construction of a two-dimensional organic-inorganic hybrid double
 perovskite ferroelastic with high Tc and narrow band gap
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC07045B
_journal_year                    2022
_chemical_formula_sum            'C20 H56 Bi2 Br10 N4'
_chemical_formula_weight         1569.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                97.835(4)
_cell_angle_beta                 93.139(5)
_cell_angle_gamma                90.289(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4378(19)
_cell_length_b                   13.2166(19)
_cell_length_c                   14.021(3)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.25
_cell_volume                     2279.7(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.1642
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            113927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.067
_diffrn_reflns_theta_min         1.988
_exptl_absorpt_coefficient_mu    16.489
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1440
_refine_diff_density_max         1.802
_refine_diff_density_min         -2.071
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         13337
_refine_ls_number_restraints     1140
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+18.0400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7866
_reflns_number_total             13337
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc07045b3.cif
_cod_data_source_block           mo_SCY_2021_922_1_200K_0m_a
_cod_original_cell_volume        2279.7(6)
_cod_database_code               1566719
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              64560
_shelx_hkl_checksum              41640