(BA)10AgBi2Br19: a one-dimensional halide double perovskite with unique Br trimer
Guo, Zhongnan; Ruan, Hang; Lin, Jiawei; Sun, Fan; Liu, Kunjie; Chen, Xin; Zhao, Jing; Yuan, Wenxia; Chemical Communications  (2022) –; doi:10.1039/D2CC05128A

data_7130964
_publ_section_title
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 (BA)10AgBi2Br19: a one-dimensional halide double perovskite with unique
 Br trimer
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC05128A
_journal_year                    2022
_chemical_formula_moiety
'Ag Bi2 Br14, 1.67(Br3), 2(C4 H10 N), 8(C4 H12 N)'
_chemical_formula_sum            'C40 H120 Ag Bi2 Br19 N10 O0.25'
_chemical_formula_weight         2789.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2d1rv2
_audit_creation_date             2022-09-09
_audit_creation_method
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
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2022-09-09 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 106.856(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.453(2)
_cell_length_b                   8.0862(6)
_cell_length_c                   36.082(3)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.875
_cell_measurement_theta_min      2.344
_cell_volume                     9061.9(12)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            48211
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.359
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    12.496
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_description       needle
_exptl_crystal_F_000             5240
_refine_diff_density_max         2.046
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       0.00046(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         7933
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+167.2776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5491
_reflns_number_total             7933
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05128a2.cif
_cod_data_source_block           platon_pl
_cod_database_code               7130964
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C3
 1.54 with sigma of 0.02
 C11-C10
 1.54 with sigma of 0.02
 C2-C3
 1.54 with sigma of 0.02
 C10-C9
 1.54 with sigma of 0.02
 C5-C6
 1.54 with sigma of 0.02
 C7-C8
 1.54 with sigma of 0.02
 C14-C15
 1.54 with sigma of 0.02
 C14-C13
 1.54 with sigma of 0.02
3. Rigid bond restraints
 N5, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N5 \\sim C17 \\sim C18 \\sim C19 \\sim C20: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(N4) = Uanis(C16) = Uanis(C15) = Uanis(C14)
Uanis(N4) = Uanis(C16) = Uanis(C15) = Uanis(C14) = Uanis(C13)
Uanis(N1) = Uanis(C4) = Uanis(C3) = Uanis(C2) = Uanis(C1)
Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(N3)
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,
 H12B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C2(H2D,H2E), C3(H3D,H3E), C4(H4A,
 H4B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
5.b Me refined with riding coordinates:
 N4(H4C,H4D,H4E), N3(H3A,H3B,H3C), C9(H9A,H9B,H9C), N2(H2A,H2B,H2C), C5(H5A,
 H5B,H5C), N1(H1A,H1B,H1C), C1(H1D,H1E,H1F), N5(H5D,H5E,H5F), C17(H17A,H17B,
 H17C)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
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_shelx_res_checksum              58795
_shelx_hkl_checksum              76201
_olex2_submission_special_instructions 'No special instructions were received'