(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_7247811
_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 Br1.155 Cl3.845, 2(C2 H8 N)'
_chemical_formula_sum            'C4 H16 Bi Br1.15 Cl3.85 N2'
_chemical_formula_weight         529.77
_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                   17.6291(3)
_cell_length_b                   21.9787(4)
_cell_length_c                   7.51200(10)
_cell_measurement_reflns_used    6866
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.8680
_cell_measurement_theta_min      1.8410
_cell_volume                     2910.63(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.964
_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    -14.00  11.00   0.50   76.19    --   10.00  -1.00  74.00   50
  2  \w     -1.00  24.00   0.50   76.19    --  -10.20   1.00 -97.00   50
  3  \w    -79.00  33.00   0.50   76.19    --   10.00 -77.00-180.00  224
  4  \w     16.00  42.00   0.50   76.19    --   10.00  82.00  90.00   52
  5  \w     74.00  99.00   0.50   76.19    --   10.00  82.00  90.00   50
  6  \w    -61.00 -35.00   0.50   76.19    --  -10.20 -77.00 -90.00   52
  7  \w   -100.00   6.00   0.50   76.19    --  -10.20 -82.00 -90.00  212
  8  \w    -10.00  15.00   0.50   76.19    --  -10.20 -82.00-150.00   50
  9  \w    -11.00  14.00   0.50   76.19    --  -10.20 -77.00 -90.00   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      -0.0385332000
_diffrn_orient_matrix_UB_12      -0.0092791000
_diffrn_orient_matrix_UB_13      0.0010368000
_diffrn_orient_matrix_UB_21      0.0115636000
_diffrn_orient_matrix_UB_22      -0.0309123000
_diffrn_orient_matrix_UB_23      -0.0005171000
_diffrn_orient_matrix_UB_31      0.0005003000
_diffrn_orient_matrix_UB_32      -0.0000714000
_diffrn_orient_matrix_UB_33      0.0944078000
_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  0.0360
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10007
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.011
_diffrn_reflns_theta_min         1.853
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    15.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18978
_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    2.418
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             1942
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.900
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2680
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0204P)^2^+95.5989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0820
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                2375
_reflns_number_total             2680
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01019h2.cif
_cod_data_source_block           ab259_lt_2nd
_cod_depositor_comments
'Adding full bibliography for 7247803--7247812.cif.'
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               7247811
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Bi Cl Br'
_reflns_odcompleteness_completeness 99.36
_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
{Br3, Cl3}
{Br4, Cl4}
{Br5, Cl5}
{Cl2, Br2}
{Cl1, Br1}
3. Uiso/Uaniso restraints and constraints
Uanis(Br3) = Uanis(Cl3)
Uanis(Br4) = Uanis(Cl4)
Uanis(Br5) = Uanis(Cl5)
Uanis(Br2) = Uanis(Cl2)
Uanis(Cl2) = Uanis(Br2)
Uanis(Cl1) = Uanis(Br1)
4. Others
 Sof(Cl3)=1-FVAR(1)
 Sof(Br3)=FVAR(1)
 Sof(Cl4)=1-FVAR(2)
 Sof(Br4)=FVAR(2)
 Sof(Cl5)=1-FVAR(3)
 Sof(Br5)=FVAR(3)
 Sof(Br2)=1-FVAR(4)
 Sof(Cl2)=FVAR(4)
 Sof(Br1)=1-FVAR(5)
 Sof(Cl1)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C00C(H00M,H00N), C1(H1A,H1B)
5.b Me refined with riding coordinates:
 N008(H00A,H00B,H00C), N009(H00G,H00H,H00I), C00A(H00D,H00E,H00F), C00B(H00J,
 H00K,H00L)
;
_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 3.204
_oxdiff_exptl_absorpt_empirical_full_min 0.552