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_7062434
_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            'C20 H20 Cu2 N8 O10'
_chemical_formula_weight         659.52
_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-2014/7
_audit_update_record
;
2023-04-18 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
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_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
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_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker D8 QUEST PHOTON 100
;
_diffrn_measurement_method       '\fand\w scans'
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_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_min         2.954
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            blue
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0485
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_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^)+(0.0206P)^2^+0.6592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1677
_reflns_number_total             2057
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00821e2.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 7062429--7062435.cif.'
_cod_original_cell_volume        585.6(4)
_cod_database_code               7062434
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.848
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_shelx_res_checksum              9322