Emergence of a bismuth-based metal-organic framework as an X-ray scintillator.
Lin, Peng; Yang, Junpu; Sun, Weinan; Zhou, Xiaoyuan; Zhao, Fangbo; Lin, Jian; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9130–9134; doi:10.1039/d5dt00965k

data_7718750
_publ_section_title
;
 Emergence of a bismuth-based metal-organic framework as an X-ray
 scintillator.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9130
_journal_page_last               9134
_journal_paper_doi               10.1039/d5dt00965k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C33 H23 Bi2 N O10'
_chemical_formula_sum            'C33 H23 Bi2 N O10'
_chemical_formula_weight         1011.48
_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
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;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-14 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                85.718(11)
_cell_angle_beta                 73.575(10)
_cell_angle_gamma                70.606(12)
_cell_formula_units_Z            2
_cell_length_a                   11.032(4)
_cell_length_b                   12.390(4)
_cell_length_c                   14.370(4)
_cell_measurement_reflns_used    7779
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      2.035
_cell_volume                     1776.7(10)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.035
_exptl_absorpt_coefficient_mu    9.944
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_refine_diff_density_max         1.698
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0590
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_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^)+(0.0626P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4679
_reflns_number_total             6229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00965k2.cif
_cod_data_source_block           bitcpe
_cod_depositor_comments          'Adding full bibliography for 7718750.cif.'
_cod_database_code               7718750
_shelx_shelxl_version_number     2018/3
_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.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14), C17(H17),
 C18(H18), C21(H21), C22(H22), C24(H24), C25(H25), C28(H28), C29(H29), C31(H31),
  C32(H32)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_shelx_res_checksum              4206
_shelx_hkl_checksum              86463
_shelx_fab_checksum              22428
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'