Large Cation Engineering in Two-Dimensional Silver‒Bismuth Bromide Double Perovskites
Schmitz, Fabian; Horn, Jonas; Dengo, Nicola; Sedykh, Alexander E.; Becker, Jonathan; Maiworm, Elena; Bélteky, Péter; Kukovecz, Ákos; Gross, Silvia; Lamberti, Francesco; Müller-Buschbaum, Klaus; Schlettwein, Derck; Meggiolaro, Daniele; Righetto, Marcello; Gatti, Teresa; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c01182

data_4003950
_publ_section_title
;
 Large Cation Engineering in Two-Dimensional Silver--Bismuth Bromide
 Double Perovskites
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c01182
_journal_year                    2021
_chemical_formula_sum            'C32 H48 Ag Bi Br8 N4'
_chemical_formula_weight         1444.87
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                106.6140(16)
_cell_angle_beta                 99.6956(16)
_cell_angle_gamma                90.0802(16)
_cell_formula_units_Z            2
_cell_length_a                   11.4661(5)
_cell_length_b                   11.5138(5)
_cell_length_c                   17.0237(8)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.24
_cell_measurement_theta_min      2.54
_cell_volume                     2119.93(17)
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            86176
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.804
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    12.174
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.044
_refine_diff_density_max         2.321
_refine_diff_density_min         -3.255
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10539
_refine_ls_number_restraints     1412
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0548
_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^)+51.3056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8414
_reflns_number_total             10539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c01182_si_002.cif
_cod_data_source_block           D20056
_cod_database_code               4003950
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.288
_shelx_estimated_absorpt_t_max   0.616
_shelx_res_checksum              73614
_shelx_hkl_checksum              42837