(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_7247805
_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 Br3.126 Cl1.874, C4 H16 N2'
_chemical_formula_sum            'C4 H16 Bi Br3.13 Cl1.87 N2'
_chemical_formula_weight         617.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_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                   7.7670(3)
_cell_length_b                   22.3242(8)
_cell_length_c                   18.0376(6)
_cell_measurement_reflns_used    3415
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1230
_cell_measurement_theta_min      1.824
_cell_volume                     3127.58(19)
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8850
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.123
_diffrn_reflns_theta_min         1.824
_exptl_crystal_density_diffrn    2.622
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             2226
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1760
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0236P)^2^+19.4857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1389
_reflns_number_total             1760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01019h2.cif
_cod_data_source_block           ab257_new_121221
_cod_depositor_comments
'Adding full bibliography for 7247803--7247812.cif.'
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               7247805
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   24.1450
_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
{Cl2, Br2}
{Cl1, Br1}
{Cl3, Br3}
{Cl4, Br4}
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
Uanis(Cl3) = Uanis(Br3)
Uanis(Cl1) = Uanis(Br1)
Uanis(Cl4) = Uanis(Br4)
Uanis(Cl2) = Uanis(Br2)
4. Rigid body (RIGU) restrains
 N2, C4, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(Br2)=0.5*(1-FVAR(2))
 Sof(Cl2)=0.5*FVAR(2)
 Sof(Br1)=1-FVAR(2)
 Sof(Cl1)=FVAR(2)
 Sof(Br3)=0.5*(1-FVAR(4))
 Sof(Cl3)=0.5*FVAR(4)
 Sof(Br4)=0.5*(1-FVAR(5))
 Sof(Cl4)=0.5*FVAR(5)
 Fixed Sof: H1B(0.5) H1C(0.5) H1E(0.5) H1F(0.5) H2A(0.5) H2B(0.5) N2(0.5)
 H2C(0.5) H2D(0.5) H2E(0.5) C4(0.5) H4A(0.5) H4B(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 H3C(0.5)
6.a Free rotating group:
 N2(C4,C3)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
6.c Me refined with riding coordinates:
 C1(H1A,H1B,H1C), N1(H1D,H1E,H1F), N2(H2C,H2D,H2E), C3(H3A,H3B,H3C)
;
_olex2_submission_special_instructions 'No special instructions were received'