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_1566723
_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            'C25 H70 Br9 N5 Pb2'
_chemical_formula_weight         1574.43
_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   mixed
_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                72.618(5)
_cell_angle_beta                 70.213(4)
_cell_angle_gamma                77.258(4)
_cell_formula_units_Z            2
_cell_length_a                   11.975(2)
_cell_length_b                   13.366(2)
_cell_length_c                   17.472(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      2.30
_cell_volume                     2488.9(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.1643
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            153346
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.979
_diffrn_reflns_theta_min         1.823
_exptl_absorpt_coefficient_mu    14.000
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.2984
_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    2.101
_exptl_crystal_description       prism
_exptl_crystal_F_000             1468
_refine_diff_density_max         3.975
_refine_diff_density_min         -4.436
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         15740
_refine_ls_number_restraints     341
_refine_ls_restrained_S_all      1.663
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+23.5533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.2002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8951
_reflns_number_total             15740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc07045b3.cif
_cod_data_source_block           mo_201126_1_273K_0m_a
_cod_original_cell_volume        2488.9(8)
_cod_database_code               1566723
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              59603
_shelx_hkl_checksum              58484