Seeking environmentally friendly halide perovskite photocatalysts: synthesis, structure and photocatalytic performance exploration.
Hu, Cheng-An; Qin, Jian-Peng; Pan, Chun-Yang; Dalton transactions (Cambridge, England : 2003) 53 (2024) 512–519; doi:10.1039/d3dt02990e

data_7714611
_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       '\f and \w 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 \l/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/[\s^2^(Fo^2^)+(0.0417P)^2^+8.4802P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              49180
_olex2_submission_special_instructions 'No special instructions were received'