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_7246767
_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 H28 Cu2 N6 O14'
_chemical_formula_weight         727.58
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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.
;
_cell_angle_alpha                95.5870(10)
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_cell_angle_gamma                107.0460(10)
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_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      2.831
_cell_volume                     1392.25(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
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_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.998
_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_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_min         2.831
_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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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.271
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_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5686
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_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0801P)^2^+2.1722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4268
_reflns_number_total             5686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00384a2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
'Adding full bibliography for 7246767--7246772.cif.'
_cod_database_code               7246767
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.818
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              55198