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_7246770
_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            'C22 H16 Cu2 N6 O8'
_chemical_formula_weight         619.49
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-11-04 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    298(2)
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_diffrn_measured_fraction_theta_max 0.999
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;
Bruker D8 QUEST PHOTON 100
;
_diffrn_measurement_method       '\fand\w scans'
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_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            blue
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_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.1705
_refine_ls_R_factor_gt           0.0744
_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^)+(0.0645P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2243
_reflns_number_total             4137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00384a2.cif
_cod_data_source_block           compound6
_cod_depositor_comments
'Adding full bibliography for 7246767--7246772.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246770
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.404
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              39082