#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:02:43 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289526 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/46/7714611.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_7714611
loop_
_publ_author_name
'Hu, Cheng-An'
'Qin, Jian-Peng'
'Pan, Chun-Yang'
_publ_section_title
;
 Seeking environmentally friendly halide perovskite photocatalysts:
 synthesis, structure and photocatalytic performance exploration.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              512
_journal_page_last               519
_journal_paper_doi               10.1039/d3dt02990e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '0.5(Bi2 Br10), 2(C5 H9 N2)'
_chemical_formula_sum            'C10 H18 Bi Br5 N4'
_chemical_formula_weight         802.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-11 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.558(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7839(12)
_cell_length_b                   16.9690(10)
_cell_length_c                   8.5719(6)
_cell_measurement_reflns_used    6761
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      3.01
_cell_volume                     1971.2(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20869
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         3.006
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.076
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0062
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1421 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.2246.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.705
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_refine_diff_density_max         2.169
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0277
_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)+(0.0417P)²+8.4802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1954
_reflns_number_total             2078
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02990e2.cif
_cod_data_source_block           h18
_cod_depositor_comments
'Adding full bibliography for 7714610--7714612.cif.'
_cod_database_code               7714611
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C1AA(H1AA), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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 0.33922(2) 0.500000 0.45645(3) 0.02753(11) Uani 1 2 d S T P . .
Br3 Br 0.18260(6) 0.500000 0.13793(10) 0.03705(19) Uani 1 2 d S T P . .
Br1 Br 0.52939(5) 0.500000 0.75115(9) 0.03261(17) Uani 1 2 d S T P . .
Br4 Br 0.34187(4) 0.66812(3) 0.47467(6) 0.03454(15) Uani 1 1 d . . . . .
Br2 Br 0.23451(7) 0.500000 0.65529(12) 0.0448(2) Uani 1 2 d S T P . .
N2 N 0.3877(3) 0.7758(3) 1.0997(6) 0.0350(10) Uani 1 1 d . . . . .
N3 N 0.3332(4) 0.7192(3) 0.8553(6) 0.0425(11) Uani 1 1 d . . . . .
H3 H 0.305123 0.711354 0.744655 0.051 Uiso 1 1 calc R . . . .
C0AA C 0.5099(5) 0.8737(4) 1.2749(8) 0.0474(14) Uani 1 1 d . . . . .
H0AA H 0.512927 0.896511 1.172047 0.071 Uiso 1 1 calc GR . . . .
H0AB H 0.560667 0.832897 1.320283 0.071 Uiso 1 1 calc GR . . . .
H0AC H 0.521312 0.915073 1.360390 0.071 Uiso 1 1 calc GR . . . .
C1AA C 0.4140(4) 0.6982(3) 1.1264(7) 0.0362(12) Uani 1 1 d . . . . .
H1AA H 0.450294 0.673969 1.233277 0.043 Uiso 1 1 calc R . . . .
C5 C 0.3376(4) 0.7875(4) 0.9331(7) 0.0377(12) Uani 1 1 d . . . . .
H5 H 0.310114 0.835975 0.879886 0.045 Uiso 1 1 calc R . . . .
C2 C 0.4104(5) 0.8379(3) 1.2319(8) 0.0448(14) Uani 1 1 d . . . . .
H2A H 0.407726 0.814838 1.336079 0.054 Uiso 1 1 calc R . . . .
H2B H 0.359589 0.879739 1.190760 0.054 Uiso 1 1 calc R . . . .
C6 C 0.3798(4) 0.6627(3) 0.9755(7) 0.0379(12) Uani 1 1 d . . . . .
H6 H 0.386208 0.608392 0.954749 0.046 Uiso 1 1 calc R . . . .
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'
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
Br3 Bi1 Br1 168.18(3) . . ?
Br3 Bi1 Br1 84.49(2) . 5_666 ?
Br3 Bi1 Br4 92.376(11) . . ?
Br3 Bi1 Br4 92.377(11) . 6_565 ?
Br1 Bi1 Br1 83.69(2) . 5_666 ?
Br4 Bi1 Br1 91.902(12) . 5_666 ?
Br4 Bi1 Br1 91.901(12) 6_565 5_666 ?
Br4 Bi1 Br1 88.018(11) 6_565 . ?
Br4 Bi1 Br1 88.019(11) . . ?
Br4 Bi1 Br4 174.18(2) . 6_565 ?
Br2 Bi1 Br3 98.96(3) . . ?
Br2 Bi1 Br1 176.55(2) . 5_666 ?
Br2 Bi1 Br1 92.86(3) . . ?
Br2 Bi1 Br4 87.970(12) . 6_565 ?
Br2 Bi1 Br4 87.969(12) . . ?
Bi1 Br1 Bi1 96.31(2) . 5_666 ?
C1AA N2 C2 126.5(5) . . ?
C5 N2 C1AA 108.7(5) . . ?
C5 N2 C2 124.8(5) . . ?
C5 N3 C6 108.9(5) . . ?
C6 C1AA N2 107.5(5) . . ?
N3 C5 N2 107.7(5) . . ?
N2 C2 C0AA 112.1(5) . . ?
C1AA C6 N3 107.2(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 Br3 2.7861(8) . ?
Bi1 Br1 2.9341(8) . ?
Bi1 Br1 3.1150(8) 5_666 ?
Bi1 Br4 2.8566(5) . ?
Bi1 Br4 2.8566(5) 6_565 ?
Bi1 Br2 2.7223(9) . ?
N2 C1AA 1.367(7) . ?
N2 C5 1.335(7) . ?
N2 C2 1.485(7) . ?
N3 C5 1.325(8) . ?
N3 C6 1.375(7) . ?
C0AA C2 1.495(9) . ?
C1AA C6 1.330(8) . ?
