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_1566721
_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 Ag Bi Br8 N8'
_chemical_formula_weight         1308.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.774(10)
_cell_length_b                   27.47(3)
_cell_length_c                   8.771(9)
_cell_measurement_reflns_used    2256
_cell_measurement_temperature    375(2)
_cell_measurement_theta_max      17.70
_cell_measurement_theta_min      2.46
_cell_volume                     2114(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      375(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1204
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10541
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        20.247
_diffrn_reflns_theta_max         20.247
_diffrn_reflns_theta_min         2.322
_exptl_absorpt_coefficient_mu    12.201
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         616
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.1110
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+280.4476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3167
_refine_ls_wR_factor_ref         0.3235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                568
_reflns_number_total             616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc07045b3.cif
_cod_data_source_block           mo_SCY_AgBiBr_375K_0m_a
_cod_database_code               1566721
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              87951
_shelx_hkl_checksum              88030