(C2H5NH3)2BiCl5−xBrx perovskites containing 1D chains: effect of Br substitution on their structural and optical properties
Pradhan, Abinash; Sahoo, Sanand; Samal, Saroj L.; CrystEngComm 26 (2024) 312–323; doi:10.1039/D3CE01019H

data_7247812
_publ_section_title
;
 (C2H5NH3)2BiCl5&#x2212;xBrx perovskites containing 1D chains: effect of
 Br substitution on their structural and optical properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              312
_journal_page_last               323
_journal_paper_doi               10.1039/D3CE01019H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'Bi Cl5, 2(C2 H8 N)'
_chemical_formula_sum            'C4 H16 Bi Cl5 N2'
_chemical_formula_weight         478.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-23
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_audit_update_record
;
2023-11-24 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.5665(4)
_cell_length_b                   7.4508(2)
_cell_length_c                   22.1640(5)
_cell_measurement_reflns_used    7494
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0170
_cell_measurement_theta_min      2.1690
_cell_volume                     2900.92(12)
_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 0.950
_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    -38.00  -2.00   0.50   78.74    --   10.00 -32.00 -16.00   72
  2  \w      3.00  29.00   0.50   78.74    --   10.00  32.00 142.00   52
  3  \w      4.00  31.00   0.50   78.74    --  -10.20  32.00 142.00   54
  4  \w      7.00  35.00   0.50   78.74    --   10.00  77.00-150.00   56
  5  \w     37.00  63.00   0.50   78.74    --   10.00  32.00 142.00   52
  6  \w    -15.00  34.00   0.50   78.74    --   10.00  77.00 -60.00   98
  7  \w     63.00  98.00   0.50   78.74    --   10.00  77.00 -60.00   70
  8  \w     42.00  98.00   0.50   78.74    --   10.00  77.00-150.00  112
  9  \w     36.00  79.00   0.50   78.74    --  -10.20  77.00  60.00   86
 10  \w    -26.00  -1.00   0.50   78.74    --  -10.20  77.00  60.00   50
;
_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      0.0355649000
_diffrn_orient_matrix_UB_12      0.0199473000
_diffrn_orient_matrix_UB_13      -0.0136138000
_diffrn_orient_matrix_UB_21      0.0133512000
_diffrn_orient_matrix_UB_22      0.0353759000
_diffrn_orient_matrix_UB_23      0.0277514000
_diffrn_orient_matrix_UB_31      0.0136989000
_diffrn_orient_matrix_UB_32      -0.0861219000
_diffrn_orient_matrix_UB_33      0.0082470000
_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  0.1076
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15905
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.057
_diffrn_reflns_theta_min         1.838
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06573
_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    2.191
_exptl_crystal_description       Crystalline
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         4.307
_refine_diff_density_min         -6.412
_refine_diff_density_rms         0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0708
_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^)+(0.1450P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2380
_reflns_number_total             3033
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01019h2.cif
_cod_data_source_block           ab313_160k
_cod_depositor_comments
'Adding full bibliography for 7247803--7247812.cif.'
_cod_database_code               7247812
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Bi Cl'
_reflns_odcompleteness_completeness 99.00
_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.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2(H2D,H2E)
2.b Me refined with riding coordinates:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C1(H1D,H1E,H1F)
;
_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 5.242
_oxdiff_exptl_absorpt_empirical_full_min 0.414