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_7246771
_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 H32 Cu2 N6 O16'
_chemical_formula_weight         763.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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
_cell_angle_beta                 96.3970(10)
_cell_angle_gamma                90
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_cell_length_b                   12.6696(3)
_cell_length_c                   17.0775(3)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.314
_cell_measurement_theta_min      2.571
_cell_volume                     2977.91(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       BrukerAPEX2
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         2.412
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       rod
_exptl_crystal_F_000             1568
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7422
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_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^+1.9936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5928
_reflns_number_total             7422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00384a2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7246767--7246772.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246771
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              18576