A bismuth-based metal-organic framework with potential application in organic pollutant removal.
Yang, Ai; Cao, Hong; Lyu, Jie; Ding, Wenbing; Liao, Jiali; Yang, Yuanyou; Liu, Ning; Li, Feize; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4288–4297; doi:10.1039/d5dt03050a

data_7720135
_publ_section_title
;
 A bismuth-based metal-organic framework with potential application in
 organic pollutant removal.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4288
_journal_page_last               4297
_journal_paper_doi               10.1039/d5dt03050a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C33 H33 Bi1 N3 O9'
_chemical_formula_sum            'C33 H33 Bi N3 O9'
_chemical_formula_weight         824.60
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2026-02-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2026-02-06 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.337(2)
_cell_length_b                   17.337(2)
_cell_length_c                   18.389(4)
_cell_measurement_reflns_used    6551
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      23.492
_cell_measurement_theta_min      2.349
_cell_volume                     4786.7(13)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1491
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33792
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.349
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.584
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1535 before and 0.0896 after correction.
The Ratio of minimum to maximum transmission is 0.5684.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       block
_exptl_crystal_F_000             2442
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.892
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00046(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2447
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0486P)^2^+42.8334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1791
_reflns_number_total             2447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03050a2.cif
_cod_data_source_block           Bi_MOF720_1
_cod_depositor_comments          'Adding full bibliography for 7720135.cif.'
_cod_original_cell_volume        4786.8(16)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7720135
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.488
_shelx_estimated_absorpt_t_min   0.268
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C11 = N1A-C11A = N1-C10 = N1A-C10A
 1.45 with sigma of 0.01
 O3A-C9A = O3-C9
 1.23 with sigma of 0.01
 N1-C9 = N1A-C9A
 1.32 with sigma of 0.01
 Bi1-O3A \\sim Bi1-O3
 with sigma of 0.01
3. Restrained planarity
 O3, C9, N1, C11, C10
 with sigma of 0.01
 O3A, C9A, N1A, C10A, C11A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C9A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11A) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C10A) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1) = Uanis(N1A)
Uanis(C9) = Uanis(C9A)
Uanis(O3) = Uanis(O3A)
Uanis(C10A) = Uanis(C10)
Uanis(C11) = Uanis(C11A)
5. Others
 Sof(O3A)=Sof(C9A)=Sof(H9A)=Sof(N1A)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(O3)=Sof(N1)=Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C7(H7), C6(H6), C9(H9), C9A(H9A)
6.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C10A(H10D,H10E,H10F), C11A(H11D,
 H11E,H11F)
;
_shelx_res_checksum              65204
_shelx_fab_checksum              82388
_olex2_submission_special_instructions 'No special instructions were received'