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_1566720
_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 Ag Bi Br8 N4'
_chemical_formula_weight         1308.81
_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-2014/7
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                73.253(3)
_cell_angle_beta                 88.908(3)
_cell_angle_gamma                87.415(3)
_cell_formula_units_Z            1
_cell_length_a                   8.4797(6)
_cell_length_b                   8.7683(6)
_cell_length_c                   13.9411(9)
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.4
_cell_volume                     991.56(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.1416
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58003
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.725
_diffrn_reflns_theta_min         2.404
_exptl_absorpt_coefficient_mu    13.000
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_refine_diff_density_max         4.354
_refine_diff_density_min         -4.516
_refine_diff_density_rms         0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         6152
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.1097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1191P)^2^+25.7539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2828
_refine_ls_wR_factor_ref         0.3188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3943
_reflns_number_total             6152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc07045b3.cif
_cod_data_source_block           P-1
_cod_database_code               1566720
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              67873
_shelx_hkl_checksum              79388