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#$Date: 2024-02-04 13:40:19 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247805.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7247805
loop_
_publ_author_name
'Pradhan, Abinash'
'Sahoo, Sanand'
'Samal, Saroj L.'
_publ_section_title
;
 (C2H5NH3)2BiCl5−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/[σ²(Fo²)+(0.0236P)²+19.4857P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.500000 0.36660(2) 0.63095(2) 0.04647(13) Uani 1 2 d S T P . .
Cl1 Cl 0.24574(13) 0.37968(5) 0.53074(6) 0.0852(5) Uani 0.336(5) 1 d . U P A 5
Cl3 Cl 0.500000 0.49012(6) 0.66152(9) 0.0980(8) Uani 0.308(8) 2 d S TU P A 7
Cl2 Cl 0.500000 0.24416(6) 0.60147(10) 0.0936(8) Uani 0.327(8) 2 d S TU P A 3
Cl4 Cl 0.750000 0.34957(10) 0.750000 0.1096(11) Uani 0.568(8) 2 d S TU P A 9
C1 C 0.000000 0.5756(6) 0.6512(7) 0.147(7) Uani 1 2 d S TU P . .
H1A H 0.000000 0.608819 0.617360 0.220 Uiso 0.5 1 calc R U P B -1
H1B H -0.100919 0.577431 0.681828 0.220 Uiso 0.5 1 calc R U P B -1
H1C H 0.100919 0.577431 0.681828 0.220 Uiso 0.5 1 calc R U P B -1
N1 N 0.000000 0.4681(4) 0.6519(5) 0.092(3) Uani 1 2 d S TU P . .
H1D H 0.000000 0.437733 0.619954 0.111 Uiso 0.5 1 calc R U P C -1
H1E H 0.093560 0.466080 0.680272 0.111 Uiso 0.5 1 calc R U P C -1
H1F H -0.093560 0.466080 0.680272 0.111 Uiso 0.5 1 calc R U P C -1
C2 C 0.000000 0.5233(6) 0.6122(8) 0.131(6) Uani 1 2 d S TU P . .
H2A H 0.100427 0.523505 0.580204 0.157 Uiso 0.5 1 calc R U P . .
H2B H -0.100427 0.523505 0.580203 0.157 Uiso 0.5 1 calc R U P . .
Br1 Br 0.24574(13) 0.37968(5) 0.53074(6) 0.0852(5) Uani 0.664(5) 1 d . U P A 6
Br3 Br 0.500000 0.49012(6) 0.66152(9) 0.0980(8) Uani 0.692(8) 2 d S TU P A 8
Br4 Br 0.750000 0.34957(10) 0.750000 0.1096(11) Uani 0.432(8) 2 d S TU P A 10
Br2 Br 0.500000 0.24416(6) 0.60147(10) 0.0936(8) Uani 0.673(8) 2 d S TU P A 4
N2 N 0.9548(16) 0.7446(7) 0.4109(8) 0.130(7) Uani 0.5 1 d G U P D -1
H2C H 1.021293 0.725811 0.443576 0.157 Uiso 0.5 1 calc R U P D -1
H2D H 0.867246 0.762009 0.434350 0.157 Uiso 0.5 1 calc R U P D -1
H2E H 0.914307 0.718351 0.378119 0.157 Uiso 0.5 1 calc R U P D -1
C4 C 1.0606(15) 0.7924(9) 0.3704(10) 0.163(9) Uani 0.5 1 d G U P D -1
H4A H 1.106168 0.820805 0.406149 0.195 Uiso 0.5 1 calc R U P D -1
H4B H 1.157016 0.773634 0.345391 0.195 Uiso 0.5 1 calc R U P D -1
C3 C 0.950(2) 0.8254(8) 0.3141(9) 0.128(8) Uani 0.5 1 d G U P D -1
H3A H 1.018408 0.855120 0.289348 0.191 Uiso 0.5 1 calc R U P D -1
H3B H 0.906414 0.797376 0.278374 0.191 Uiso 0.5 1 calc R U P D -1
H3C H 0.855652 0.844467 0.339028 0.191 Uiso 0.5 1 calc R U P D -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Bi1 Cl1 94.33(5) 12_655 . ?
Cl4 Bi1 Cl4 83.361(14) 14_457 . ?
Bi1 Cl4 Bi1 165.03(9) 14_557 . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1D N1 H1E 109.5 . . ?
H1D N1 H1F 109.5 . . ?
H1E N1 H1F 109.5 . . ?
C2 N1 H1D 109.5 . . ?
C2 N1 H1E 109.5 . . ?
C2 N1 H1F 109.5 . . ?
C1 C2 N1 118.7(12) . . ?
C1 C2 H2A 107.6 . . ?
C1 C2 H2B 107.6 . . ?
N1 C2 H2A 107.6 . . ?
N1 C2 H2B 107.6 . . ?
H2A C2 H2B 107.1 . . ?
Bi1 Br4 Bi1 165.03(9) 14_557 . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C4 N2 H2C 109.5 . . ?
C4 N2 H2D 109.5 . . ?
C4 N2 H2E 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 N2 110.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Cl1 2.6930(10) 12_655 ?
Bi1 Cl1 2.6930(10) . ?
Bi1 Cl3 2.8120(14) . ?
Bi1 Cl2 2.7846(14) . ?
Bi1 Cl4 2.9200(4) 14_457 ?
Bi1 Cl4 2.9200(4) . ?
Bi1 Br1 2.6930(10) . ?
Bi1 Br3 2.8120(14) . ?
Bi1 Br4 2.9200(4) . ?
Bi1 Br2 2.7846(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.363(17) . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
N1 H1F 0.8900 . ?
N1 C2 1.425(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N2 C4 1.5317 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.5198 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
