Variations in the structural composition of pyrazole-3,5-dicarboxylato Cu(ii) complexes with 1,2-di(4-pyridyl)ethane synthesized under different conditions
Klongdee, Fatima; Chainok, Kittipong; Youngme, Sujittra; Boonmak, Jaursup; CrystEngComm 25 (2023) 3628–3636; doi:10.1039/D3CE00384A

data_7246772
_publ_section_title
;
 Variations in the structural composition of pyrazole-3,5-dicarboxylato
 Cu(ii) complexes with 1,2-di(4-pyridyl)ethane synthesized under different
 conditions
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3628
_journal_page_last               3636
_journal_paper_doi               10.1039/D3CE00384A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C55 H67 Cu4 N17 O17'
_chemical_formula_weight         1492.41
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2022-11-04 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
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_cell_measurement_temperature    296(2)
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_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_theta_min         2.556
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_exptl_crystal_description       block
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1004
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_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^)+(0.0359P)^2^+5.5685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11226
_reflns_number_total             16025
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 7246767--7246772.cif.'
_cod_database_code               7246772
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