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_7714610
_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         'Bi2 Br9, 3(C5 H14 N3)'
_chemical_formula_sum            'C15 H42 Bi2 Br9 N9'
_chemical_formula_weight         1485.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-30
_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                71.210(3)
_cell_angle_beta                 88.227(3)
_cell_angle_gamma                85.193(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9420(8)
_cell_length_b                   12.4124(10)
_cell_length_c                   14.7289(11)
_cell_measurement_reflns_used    7523
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.55
_cell_volume                     1887.1(3)
_computing_cell_refinement       H3
_computing_data_reduction        H3
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.991
_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  0.0693
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33390
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_min         2.547
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.862
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0061
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1403 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.2210.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.615
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         7694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0223P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0739
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6238
_reflns_number_total             7694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02990e2.cif
_cod_data_source_block           h3_sqd
_cod_depositor_comments
'Adding full bibliography for 7714610--7714612.cif.'
_cod_database_code               7714610
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a X=CH2 refined with riding coordinates:
 N00D(H00O,H00P), N00E(H00A,H00B), N00M(H00Z,H)
2.b Idealised Me refined as rotating group:
 C00O(H00C,H00D,H00E), C00P(H00,HA,HB), C00Q(H00F,H00G,H00H), C00R(H00I,H00J,
 H00K), C00S(H00L,H00M,H00N), C00T(H0AA,HC,HD), C00U(H1AA,HE,HF), C00V(H00Q,
 H00R,H00S), C00W(H00T,H00U,H00V), C00X(H2AA,HG,HH), C00Y(H00W,H00X,H00Y),
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              39449
_olex2_submission_special_instructions 'No special instructions were received'