(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_7247810
_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 Br2.121 Cl2.879, 2(C2 H8 N)'
_chemical_formula_sum            'C4 H16 Bi Br2.12 Cl2.88 N2'
_chemical_formula_weight         572.73
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-01
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_audit_update_record
;
2023-10-09 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                   17.7119(5)
_cell_length_b                   22.0532(7)
_cell_length_c                   7.5527(2)
_cell_measurement_reflns_used    5416
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.8700
_cell_measurement_theta_min      1.8440
_cell_volume                     2950.12(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      90(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_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    -18.00  11.00   0.50   64.99    --   10.00 -20.00  36.00   58
  2  \w    -99.00 -74.00   0.50   64.99    --  -10.20 -20.00  36.00   50
  3  \w    -10.00  33.00   0.50   64.99    --   10.00  77.00 -90.00   86
  4  \w     50.00  99.00   0.50   64.99    --   10.00  77.00 -90.00   98
  5  \w    -14.00  99.00   0.50   64.99    --   10.00  77.00 -30.00  226
  6  \w    -57.00 -19.00   0.50   64.99    --   10.00 -77.00-180.00   76
  7  \w    -26.00  -1.00   0.50   64.99    --  -10.20 -20.00  36.00   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      0.0036546000
_diffrn_orient_matrix_UB_12      -0.0315746000
_diffrn_orient_matrix_UB_13      -0.0153441000
_diffrn_orient_matrix_UB_21      -0.0384452000
_diffrn_orient_matrix_UB_22      -0.0041873000
_diffrn_orient_matrix_UB_23      0.0233680000
_diffrn_orient_matrix_UB_31      -0.0106373000
_diffrn_orient_matrix_UB_32      0.0043197000
_diffrn_orient_matrix_UB_33      -0.0896938000
_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  0.0646
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7790
_diffrn_reflns_point_group_measured_fraction_full 0.783
_diffrn_reflns_point_group_measured_fraction_max 0.731
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.918
_diffrn_reflns_theta_min         1.847
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    18.185
_exptl_absorpt_correction_T_max  0.02805
_exptl_absorpt_correction_T_min  0.01113
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.579
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             2081
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         5.452
_refine_diff_density_min         -3.641
_refine_diff_density_rms         0.331
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2336
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0714
_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^)+(0.1487P)^2^+16.3771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1332
_reflns_Friedel_coverage         0.411
_reflns_Friedel_fraction_full    0.528
_reflns_Friedel_fraction_max     0.463
_reflns_number_gt                2039
_reflns_number_total             2336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01019h2.cif
_cod_data_source_block           ab256r2lt_051122_rint0.4
_cod_depositor_comments
'Adding full bibliography for 7247803--7247812.cif.'
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               7247810
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         (C2H5NH3)2BiCl2Br3
_reflns_odcompleteness_completeness 99.08
_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
{Br4, Cl4}
{Br2, Cl2}
{Br3, Cl3}
{Br1, Cl1}
{Br5, Cl5}
3. Uiso/Uaniso restraints and constraints
Uanis(Br4) = Uanis(Cl4)
Uanis(Br2) = Uanis(Cl2)
Uanis(Br3) = Uanis(Cl3)
Uanis(Br1) = Uanis(Cl1)
Uanis(Br5) = Uanis(Cl5)
4. Others
 Sof(Cl4)=1-FVAR(1)
 Sof(Br4)=FVAR(1)
 Sof(Cl2)=1-FVAR(2)
 Sof(Br2)=FVAR(2)
 Sof(Cl3)=1-FVAR(3)
 Sof(Br3)=FVAR(3)
 Sof(Cl1)=1-FVAR(4)
 Sof(Br1)=FVAR(4)
 Sof(Cl5)=1-FVAR(5)
 Sof(Br5)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C1(H1D,H1E)
5.b Me refined with riding coordinates:
 N1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), N2(H2A,H2B,H2C)
;
_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 4.602
_oxdiff_exptl_absorpt_empirical_full_min 0.331