(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_7716694
_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         'Bi0.268 I6 Sb0.732, I3, 4(C3 H10 N)'
_chemical_formula_sum            'C12 H40 Bi0.27 I9 N4 Sb0.73'
_chemical_formula_weight         1527.88
_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             2023-12-23
_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                 102.841(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5786(6)
_cell_length_b                   12.1093(6)
_cell_length_c                   11.9152(6)
_cell_measurement_reflns_used    7190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0080
_cell_measurement_theta_min      2.3550
_cell_volume                     1769.51(15)
_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 0.945
_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     72.00  98.00   0.50    3.53    --   10.00  82.00-150.00   52
  2  \w    -73.00 -11.00   0.50    3.53    --   10.00 -77.00  30.00  124
  3  \w     -8.00  19.00   0.50    3.53    --   10.00  57.00 150.00   54
  4  \w     58.00  93.00   0.50    3.53    --   10.00  57.00 150.00   70
  5  \w      0.00  28.00   0.50    3.53    --   10.00  38.00  60.00   56
  6  \w     68.00  99.00   0.50    3.53    --   10.00  38.00  60.00   62
  7  \w    -31.00  35.00   0.50    3.53    --   10.00 -77.00 120.00  132
  8  \w     -6.00  99.00   0.50    3.53    --   10.00  77.00 -90.00  210
  9  \w     50.00  75.00   0.50    3.53    --   10.00  77.00-150.00   50
 10  \w    -16.00  30.00   0.50    3.53    --   10.00  82.00-150.00   92
;
_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      0.0133391000
_diffrn_orient_matrix_UB_12      -0.0488250000
_diffrn_orient_matrix_UB_13      0.0329873000
_diffrn_orient_matrix_UB_21      -0.0214383000
_diffrn_orient_matrix_UB_22      0.0234965000
_diffrn_orient_matrix_UB_23      0.0448244000
_diffrn_orient_matrix_UB_31      -0.0520606000
_diffrn_orient_matrix_UB_32      -0.0222051000
_diffrn_orient_matrix_UB_33      -0.0250907000
_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  0.0712
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13660
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.106
_diffrn_reflns_theta_min         2.364
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27600
_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    2.868
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             1353
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.015
_refine_diff_density_min         -2.751
_refine_diff_density_rms         0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         3693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0796P)^2^+4.2703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3048
_reflns_number_total             3693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01692k2.cif
_cod_data_source_block           ab414_lt_290523
_cod_depositor_comments
'Adding full bibliography for 7716690--7716700.cif.'
_cod_database_code               7716694
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Sb Bi I'
_reflns_odcompleteness_completeness 99.42
_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:
 C1(H1D,H1E), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B)
5.b Me refined with riding coordinates:
 N1(H1A,H1B,H1C), N2(H2C,H2D,H2E), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
;
_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 3.081
_oxdiff_exptl_absorpt_empirical_full_min 0.472