Utilization of a trinuclear Cu-pyrazolate inorganic motif to build multifunctional MOFs.
Saha, Sayan; Akhtar, Sohel; Pramanik, Subhendu; Bala, Sukhen; Mondal, Raju; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11021–11037; doi:10.1039/d4dt00986j

data_7716263
_publ_section_title
;
 Utilization of a trinuclear Cu-pyrazolate inorganic motif to build
 multifunctional MOFs.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11021
_journal_page_last               11037
_journal_paper_doi               10.1039/d4dt00986j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C31 H38 Cu3 N9 O11 S'
_chemical_formula_weight         935.38
_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_method           SHELXL-2016/6
_audit_update_record
;
2024-04-01 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                77.215(8)
_cell_angle_beta                 88.784(7)
_cell_angle_gamma                78.935(8)
_cell_formula_units_Z            2
_cell_length_a                   9.221(2)
_cell_length_b                   12.471(4)
_cell_length_c                   17.304(5)
_cell_measurement_reflns_used    3942
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.160
_cell_measurement_theta_min      2.500
_cell_volume                     1904.0(9)
_computing_cell_refinement       'Bruker APEX-3'
_computing_data_collection       'Bruker APEX-3'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.1362
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17302
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         2.298
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  1.00000000
_exptl_absorpt_correction_T_min  0.80557043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)= 0.1198 before correction'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+16.4309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3865
_reflns_number_total             6881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00986j2.cif
_cod_data_source_block           mo_rm200223_0m_b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716260--7716264.cif.
;
_cod_database_code               7716263
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.6016
_shelx_estimated_absorpt_t_max   0.7468
_shelx_res_checksum              94992
_shelx_hkl_checksum              62952