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_7720264
_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         'C24 H14 Ba2 Br2 Cu2 F4 N4 O9'
_chemical_formula_sum            'C24 H14 Ba2 Br2 Cu2 F4 N4 O9'
_chemical_formula_weight         1139.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0307(3)
_cell_length_b                   12.5506(6)
_cell_length_c                   32.7980(14)
_cell_measurement_reflns_used    6375
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      30.4108
_cell_measurement_theta_min      1.8627
_cell_volume                     2894.1(2)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      280(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.849
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            14713
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.411
_diffrn_reflns_theta_min         2.484
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.983
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36340
_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            red
_exptl_crystal_density_diffrn    2.616
_exptl_crystal_description       needle
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3769
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0291P)^2^+28.4997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2830
_reflns_number_total             3769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02972d2.cif
_cod_data_source_block           x
_cod_depositor_comments
'Adding full bibliography for 7720264--7720266.cif.'
_cod_database_code               7720264
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.542
_shelx_estimated_absorpt_t_min   0.228
_olex2_refinement_description
;
1. Restrained distances
 O1W-H1
 0.82 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(F2) = Uanis(F2B)
Uanis(Cu1) = Uanis(Cu1B)
3. Others
 Sof(F2)=Sof(H10A)=1-FVAR(1)
 Sof(H8A)=Sof(F2B)=FVAR(1)
 Sof(Cu1B)=0.5*(1-FVAR(3))
 Sof(Cu1)=0.5*FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C4(H4A), C5(H5A), C7(H7A), C8(H8A), C10(H10A), C11(H11A)
;
_shelx_res_checksum              47700
_olex2_submission_special_instructions 'No special instructions were received'