A series of Cu<i>X</i> (<i>X</i> = Br and I) units bearing Ba-MOFs: structures, fluorescence and sensing properties.
Peng, Can; Zhang, Sheng-Mao; Liu, Jin-Mei; Wang, Nian-Hao; Tian, Lin-Xu; Ping, Xue-Hao; Zhao, Jia-Jing; Wu, Zhao-Feng; Huang, Xiao-Ying; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4792–4801; doi:10.1039/d5dt02972d

data_7720265
_publ_section_title
;
 A series of Cu<i>X</i> (<i>X</i> = Br and I) units bearing Ba-MOFs:
 structures, fluorescence and sensing properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4792
_journal_page_last               4801
_journal_paper_doi               10.1039/d5dt02972d
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C30 H33 Ba2 Br3 Cu4 N5 O16.5'
_chemical_formula_sum            'C30 H33 Ba2 Br3 Cu4 N5 O16.5'
_chemical_formula_weight         1496.18
_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   mixed
_audit_creation_date             2025-10-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-18 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                74.916(2)
_cell_angle_beta                 81.305(2)
_cell_angle_gamma                86.706(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2951(2)
_cell_length_b                   11.6513(2)
_cell_length_c                   20.1943(4)
_cell_measurement_reflns_used    16746
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      1.8105
_cell_measurement_theta_min      30.9252
_cell_volume                     2087.04(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Microsoft Word 2010'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34367
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.925
_diffrn_reflns_theta_min         1.811
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.381
_exptl_crystal_description       needle
_exptl_crystal_F_000             1426
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.864
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10718
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0242P)^2^+6.7903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8866
_reflns_number_total             10718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02972d2.cif
_cod_data_source_block           x_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7720264--7720266.cif.'
_cod_original_formula_sum        'C30 H33 Ba2 Br3 Cu4 N5 O16.50'
_cod_database_code               7720265
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.727
_shelx_estimated_absorpt_t_min   0.235
_olex2_refinement_description
;
1. Restrained distances
 O1W-H1A = O1W-H1B = O2W-H2A = O2W-H2B = O3W-H3A = O3W-H3B = O4W-H4A = O4W-H4B
 = O6W-H6A = O6W-H6B = O7W-H7A = O7W-H7B
 0.82 with sigma of 0.01
 H1A-H1B = H2A-H2B = H3A-H3B = H4A-H4B = H6A-H6B = H7A-H7B
 1.39 with sigma of 0.01
2. Others
 Fixed Sof: O1W(0.5) H1A(0.5) H1B(0.5)
3.a Riding coordinates:
 O5W(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1C), C2(H2C), C4(H4C), C5(H5C), C7(H7), C8(H8A), C10(H10A), C11(H11A),
 C13(H13A), C14(H14A), C16(H16A), C17(H17A), C19(H19A), C20(H20A), C22(H22A),
 C23(H23A), C25(H25A), C26(H26A), C28(H28A), C29(H29A)
;
_shelx_res_checksum              2262
_olex2_submission_special_instructions 'No special instructions were received'