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_7720266
_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         'C69 H68 Ba2 Cu7 I6 K5 N13 O26.5'
_chemical_formula_sum            'C69 H68 Ba2 Cu7 I6 K5 N13 O26.5'
_chemical_formula_weight         3179.72
_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   mixed
_audit_creation_date             2026-02-09
_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                105.729(2)
_cell_angle_beta                 102.880(2)
_cell_angle_gamma                100.660(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6665(2)
_cell_length_b                   14.1811(3)
_cell_length_c                   18.5074(3)
_cell_measurement_reflns_used    23453
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.5558
_cell_measurement_theta_min      2.0292
_cell_volume                     2535.42(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39536
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.556
_diffrn_reflns_theta_min         2.029
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_description       needle
_exptl_crystal_F_000             1513
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.298
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         15510
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+3.1003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12008
_reflns_number_total             15510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02972d2.cif
_cod_data_source_block           x_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7720264--7720266.cif.'
_cod_original_cell_volume        2535.42(9)
_cod_original_formula_sum        'C69 H68 Ba2 Cu7 I6 K5 N13 O26.50'
_cod_database_code               7720266
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.480
_shelx_estimated_absorpt_t_min   0.358
_olex2_refinement_description
;
1. Restrained distances
 O11-C31 = O11B-C31B
 1.25 with sigma of 0.02
 N6-C31 = N6-C32 = N6-C33 = N6B-C31B = N6B-C32B = N6B-C33B
 1.4 with sigma of 0.02
 O12-C34
 1.25 with sigma of 0.02
 N7-C34 = N7-C35 = N7-C36
 1.4 with sigma of 0.02
 C31-C32 \\sim C31-C33 \\sim C32-C33 \\sim C31B-C32B \\sim C31B-C33B \\sim
C32B-C33B
 with sigma of 0.02
 C34-C35 \\sim C34-C36 \\sim C35-C36
 with sigma of 0.02
2. Restrained planarity
 O11, C31, N6, C32, C33
 with sigma of 0.1
 O11B, N6B, C31B, C32B, C33B
 with sigma of 0.1
 O12, N7, C34, C35, C36
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
N6 \\sim C32 \\sim C33 \\sim N6B \\sim C31B \\sim C32B \\sim C33B: within 3.8A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 3.8A
O12 \\sim N7 \\sim C34 \\sim C35 \\sim C36: within 3.8A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 3.8A
Uanis(O2W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3W) \\sim Ueq, Uanis(O4W) \\sim Ueq, Uanis(O5W) \\sim Ueq, Uanis(O6W)
\\sim Ueq, Uanis(O7W) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(O12)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Ba1) = Uanis(Ba1B)
Uanis(O11) = Uanis(O11B)
4. Others
 Sof(Ba1B)=1-FVAR(1)
 Sof(Ba1)=FVAR(1)
 Sof(O11B)=Sof(N6B)=Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32D)=Sof(H32E)=
 Sof(H32F)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(2)
 Sof(O11)=Sof(C31)=Sof(H31A)=Sof(N6)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(2)
 Fixed Sof: K1(0.75) K1B(0.25) O12(0.5) N7(0.5) C34(0.5) H34A(0.5) C35(0.5)
 H35A(0.5) H35B(0.5) H35C(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) O1W(0.25)
 H1C(0.25) H1D(0.25) O2W(0.25) H2C(0.25) H2D(0.25) O3W(0.25) H3C(0.25)
 H3D(0.25) O4W(0.25) O5W(0.25) O6W(0.25) O7W(0.25)
5.a Riding coordinates:
 O1W(H1C,H1D), O2W(H2C,H2D), O3W(H3C,H3D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C5(H5A), C6(H6A), C9(H9A), C10(H10A), C11(H11A), C12(H12A),
 C15(H15A), C16(H16A), C17(H17A), C18(H18A), C21(H21A), C22(H22A), C23(H23A),
 C24(H24A), C27(H27A), C28(H28A), C29(H29A), C30(H30A), C31(H31A), C31B(H31B),
 C34(H34A)
5.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C32B(H32D,H32E,H32F), C33B(H33D,
 H33E,H33F), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_shelx_res_checksum              4975
_olex2_submission_special_instructions 'No special instructions were received'