(C<sub>3</sub>H<sub>7</sub>NH<sub>3</sub>)<sub>4</sub>Bi<sub>1-<i>x</i></sub>Sb<sub><i>x</i></sub>I<sub>9</sub>: 0D hybrid halide perovskite-like compounds with isolated triiodide units.
Pradhan, Abinash; Rana, Rajanikanta; Rajaraman, Gopalan; Pradhan, Monalisa; Samal, Saroj L.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13628–13637; doi:10.1039/d4dt01692k

data_7716700
_publ_section_title
;
 (C<sub>3</sub>H<sub>7</sub>NH<sub>3</sub>)<sub>4</sub>Bi<sub>1-<i>x</i></sub>Sb<sub><i>x</i></sub>I<sub>9</sub>:
 0D hybrid halide perovskite-like compounds with isolated triiodide units.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13628
_journal_page_last               13637
_journal_paper_doi               10.1039/d4dt01692k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Bi0.787 I6 Sb0.213, I3, 4(C3 H10 N)'
_chemical_formula_sum            'C12 H40 Bi0.79 I9 N4 Sb0.22'
_chemical_formula_weight         1572.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-20
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_audit_update_record
;
2024-02-22 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.757(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5800(3)
_cell_length_b                   12.1412(4)
_cell_length_c                   11.9321(3)
_cell_measurement_reflns_used    8240
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8950
_cell_measurement_theta_min      2.3430
_cell_volume                     1777.48(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -74.00 -38.00   0.50    9.79    --   10.00 -71.00 -72.00   72
  2  \w    -12.00  15.00   0.50    9.79    --   10.00  71.00  58.00   54
  3  \w    -23.00   8.00   0.50    9.79    --   10.00 -71.00 -72.00   62
  4  \w    -43.00 -15.00   0.50    9.79    --  -10.20 -71.00 -72.00   56
  5  \w    -79.00 -17.00   0.50    9.79    --   10.00 -77.00-150.00  124
  6  \w      4.00  35.00   0.50    9.79    --   10.00 -77.00-150.00   62
  7  \w    -78.00  35.00   0.50    9.79    --   10.00 -77.00-120.00  226
  8  \w    -39.00 -13.00   0.50    9.79    --   10.00 -77.00-180.00   52
  9  \w     -4.00  24.00   0.50    9.79    --   10.00 -77.00-180.00   56
 10  \w   -100.00  20.00   0.50    9.79    --  -10.20 -57.00 -60.00  240
 11  \w    -13.00  51.00   0.50    9.79    --  -10.20  71.00  58.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0230885000
_diffrn_orient_matrix_UB_12      -0.0462679000
_diffrn_orient_matrix_UB_13      0.0327843000
_diffrn_orient_matrix_UB_21      0.0477766000
_diffrn_orient_matrix_UB_22      0.0055689000
_diffrn_orient_matrix_UB_23      -0.0217661000
_diffrn_orient_matrix_UB_31      0.0227011000
_diffrn_orient_matrix_UB_32      0.0352429000
_diffrn_orient_matrix_UB_33      0.0464357000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17037
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.153
_diffrn_reflns_theta_min         2.360
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.939
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             1386
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.188
_refine_diff_density_min         -2.075
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0324P)^2^+0.7836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3032
_reflns_number_total             3717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01692k2.cif
_cod_data_source_block           ab412_lt_190124
_cod_depositor_comments
'Adding full bibliography for 7716690--7716700.cif.'
_cod_database_code               7716700
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C N H Sb Bi I'
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
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. Shared sites
{Bi1, Sb1}
3. Uiso/Uaniso restraints and constraints
Uanis(Bi1) = Uanis(Sb1)
4. Others
 Sof(Sb1)=0.5*(1-FVAR(2))
 Sof(Bi1)=0.5*FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C1(H1D,H1E), C5(H5A,H5B), C2(H2A,H2B)
5.b Me refined with riding coordinates:
 N1(H1A,H1B,H1C), N2(H2C,H2D,H2E), C6(H6A,H6B,H6C), C3(H3A,H3B,H3C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.925
_oxdiff_exptl_absorpt_empirical_full_min 0.497