Bismuth/Silver-Based Two-Dimensional Iodide Double and One-Dimensional Bi Perovskites: Interplay between Structural and Electronic Dimensions
Li, Xiaotong; Traoré, Boubacar; Kepenekian, Mikaël; Li, Linda; Stoumpos, Constantinos C.; Guo, Peijun; Even, Jacky; Katan, Claudine; Kanatzidis, Mercouri G.; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c01952

data_4004020
_publ_section_title
;
 Bismuth/Silver-Based Two-Dimensional Iodide Double and One-Dimensional Bi
 Perovskites: Interplay between Structural and Electronic Dimensions
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c01952
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         '0.25(Bi4 I20), C6 H10 N2'
_chemical_formula_sum            'C6 H10 Bi I5 N2'
_chemical_formula_weight         953.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.550(4)
_cell_length_b                   10.108(2)
_cell_length_c                   17.163(3)
_cell_measurement_reflns_used    18424
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.97
_cell_measurement_theta_min      29.65
_cell_volume                     3391.6(11)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15825
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.244
_diffrn_reflns_theta_min         2.083
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.475
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.2461
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.735
_exptl_crystal_description       needle
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.1327
_exptl_crystal_size_mid          0.0342
_exptl_crystal_size_min          0.0152
_refine_diff_density_max         1.840
_refine_diff_density_min         -3.520
_refine_diff_density_rms         0.370
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.011(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         8265
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0935P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.878
_reflns_Friedel_fraction_max     0.828
_reflns_number_gt                6751
_reflns_number_total             8265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c01952_si_006.cif
_cod_data_source_block           xl190430b1
_cod_original_cell_volume        3391.6(12)
_cod_database_code               4004020
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.7023
_shelx_estimated_absorpt_t_min   0.2548
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
2. Restrained distances
 C4-N2
 1.33 with sigma of 0.02
 C5-N2
 1.33 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C6(H6), C10(H10), C11(H11), N2(H2), C12(H12), C5(H5), C9(H9), C3(H3),
 C4(H4A)
3.c Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N1(H1C,H1D,H1E)
;
_shelx_res_checksum              99811
_shelx_hkl_checksum              23890
_olex2_submission_special_instructions 'No special instructions were received'