Synthesis, X-ray structures, and magnetic properties of seven polynuclear Cu(ii) complexes containing pyrazole-3,5-dicarboxylate with various ancillary ligands
Klongdee, Fatima; Sasada, Yuto; Nakano, Motohiro; Chainok, Kittipong; Youngme, Sujittra; Boonmak, Jaursup; New Journal of Chemistry 47 (2023) 9669–9680; doi:10.1039/D3NJ00821E

data_7062435
_publ_section_title
;
 Synthesis, X-ray structures, and magnetic properties of seven polynuclear
 Cu(ii) complexes containing pyrazole-3,5-dicarboxylate with various
 ancillary ligands
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9669
_journal_page_last               9680
_journal_paper_doi               10.1039/D3NJ00821E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C46 H44 Cu4 N12 O20'
_chemical_formula_weight         1339.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-11-14 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_volume                     2467.96(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       BrukerAPEX2
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_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXL
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_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker D8 QUEST PHOTON 100
;
_diffrn_measurement_method       '\fand\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            55439
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         2.906
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            blue
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_exptl_crystal_description       block
_exptl_crystal_F_000             1360
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_exptl_crystal_size_mid          0.120
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5074
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0334P)^2^+1.7643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4136
_reflns_number_total             5074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00821e2.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__computing_data_collection' was replaced with
'_computing_data_collection'.

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

 Adding full bibliography for 7062429--7062435.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062435
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.589
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              17470