Solvent-mediated crystallization of (TMS)<sub>2</sub>BiBr<sub>5</sub>·DMSO: a new 0D hybrid halide perovskite.
Das, Suman S.; Pradhan, Abinash; Samal, Saroj L.; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1777–1784; doi:10.1039/d2dt03803j

data_7712047
_publ_section_title
;
 Solvent-mediated crystallization of
 (TMS)<sub>2</sub>BiBr<sub>5</sub>&#xb7;DMSO: a new 0D hybrid halide
 perovskite.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1777
_journal_page_last               1784
_journal_paper_doi               10.1039/d2dt03803j
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C2 H6 Bi Br5 O S, 2(C3 H9 S)'
_chemical_formula_sum            'C8 H24 Bi Br5 O S3'
_chemical_formula_weight         840.98
_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
_audit_creation_date             2022-01-28
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_audit_update_record
;
2022-02-18 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                89.117(3)
_cell_angle_beta                 88.201(2)
_cell_angle_gamma                78.949(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2321(3)
_cell_length_b                   9.2196(3)
_cell_length_c                   15.2213(4)
_cell_measurement_reflns_used    6580
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3690
_cell_measurement_theta_min      2.2400
_cell_volume                     1133.21(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.946
_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     11.00  37.00   0.50   37.45    --   10.00  77.00   0.00   52
  2  \w      2.00  37.00   0.50   37.45    --   10.00  77.00 -30.00   70
  3  \w    -79.00  39.00   0.50   37.45    --   10.00 -19.00 -60.00  236
  4  \w    -13.00  12.00   0.50   37.45    --   10.00  82.00-120.00   50
  5  \w    -16.00  33.00   0.50   37.45    --   10.00  82.00-150.00   98
  6  \w     60.00  99.00   0.50   37.45    --   10.00  57.00 150.00   78
  7  \w     54.00  81.00   0.50   37.45    --   10.00  82.00-150.00   54
  8  \w     64.00  99.00   0.50   37.45    --   10.00 -19.00 -60.00   70
  9  \w    -20.00  14.00   0.50   37.45    --   10.00  57.00 -30.00   68
 10  \w    -35.00  33.00   0.50   37.45    --   10.00 -77.00 120.00  136
 11  \w    -20.00  20.00   0.50   37.45    --   10.00  57.00 150.00   80
 12  \w    -16.00  73.00   0.50   37.45    --  -10.20  82.00-180.00  178
 13  \w    -84.00  17.00   0.50   37.45    --  -10.20 -82.00 -60.00  202
 14  \w    -43.00  13.00   0.50   37.45    --  -10.20 -82.00  30.00  112
 15  \w    -37.00   7.00   0.50   37.45    --  -10.20 -82.00-150.00   88
;
_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      0.0310307000
_diffrn_orient_matrix_UB_12      -0.0724251000
_diffrn_orient_matrix_UB_13      0.0158873000
_diffrn_orient_matrix_UB_21      0.0111150000
_diffrn_orient_matrix_UB_22      -0.0259909000
_diffrn_orient_matrix_UB_23      -0.0438073000
_diffrn_orient_matrix_UB_31      0.0814081000
_diffrn_orient_matrix_UB_32      0.0149746000
_diffrn_orient_matrix_UB_33      -0.0015327000
_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  0.0367
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16179
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.067
_diffrn_reflns_theta_min         2.251
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    16.861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40861
_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_colour            White
_exptl_crystal_density_diffrn    2.465
_exptl_crystal_F_000             772
_refine_diff_density_max         1.834
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4716
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0369P)^2^+4.9600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3788
_reflns_number_total             4716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03803j2.cif
_cod_data_source_block           ssd50_200122
_cod_depositor_comments          'Adding full bibliography for 7712047.cif.'
_cod_database_code               7712047
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         ((CH3)3S)3BiBr6
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S009-C00C \\sim S0-C1
 with sigma of 0.02
 S009-C00D \\sim S0-C2
 with sigma of 0.02
 S009-C00G \\sim S0-C3
 with sigma of 0.02
 C00C-C00G \\sim C1-C3
 with sigma of 0.04
 C00D-C00G \\sim C2-C3
 with sigma of 0.04
 C00C-C00D \\sim C1-C2
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C2 \\sim S0 \\sim C1 \\sim C3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
S0 \\sim C1 \\sim C2 \\sim C3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C00C \\sim S009 \\sim C00D \\sim C00G: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C2, S0, C1, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00C, S009, C00D, C00G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S0, C1, C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S0)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(1)
 Sof(S009)=Sof(C00C)=Sof(H00M)=Sof(H00N)=Sof(H00O)=Sof(C00D)=Sof(H00P)=
 Sof(H00Q)=Sof(H00R)=Sof(C00G)=Sof(H00S)=Sof(H00T)=Sof(H00U)=FVAR(1)
6.a Me refined with riding coordinates:
 C00C(H00M,H00N,H00O), C00D(H00P,H00Q,H00R), C00G(H00S,H00T,H00U), C1(H1A,H1B,
 H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
6.b Idealised Me refined as rotating group:
 C00B(H00D,H00E,H00F), C00E(H00G,H00H,H00I), C00F(H00J,H00K,H00L), C00H(H00A,
 H00B,H00C), C11(H11A,H11B,H11C)
;
_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 2.196
_oxdiff_exptl_absorpt_empirical_full_min 0.536