Versatile copper(ii) discrete and polymeric coordination compounds with (pyridine-2-yl)methylenenicotinohydrazide and azelaic acid
Benito, Mónica; Mahmoudi, Ghodrat; Molins, Elies; Zangrando, Ennio; Servati Gargari, Masoumeh; Gomila, Rosa M.; Frontera, Antonio; Safin, Damir A.; CrystEngComm 27 (2025) 164–175; doi:10.1039/D4CE01021C

data_7249623
_publ_section_title
;
 Versatile copper(ii) discrete and polymeric coordination compounds with
 (pyridine-2-yl)methylenenicotinohydrazide and azelaic acid
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              164
_journal_page_last               175
_journal_paper_doi               10.1039/D4CE01021C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C42 H50 Cu3 N8 O12'
_chemical_formula_weight         1049.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2024-07-08T19:54:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-07-12 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                86.291(10)
_cell_angle_beta                 74.948(8)
_cell_angle_gamma                78.418(9)
_cell_formula_units_Z            1
_cell_length_a                   10.201(4)
_cell_length_b                   10.349(4)
_cell_length_c                   11.762(5)
_cell_measurement_reflns_used    1006
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     1174.6(8)
_computing_cell_refinement       'SAINT V6.45A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      0.073968
_diffrn_orient_matrix_UB_12      0.025644
_diffrn_orient_matrix_UB_13      -0.066603
_diffrn_orient_matrix_UB_21      -0.070987
_diffrn_orient_matrix_UB_22      0.06708
_diffrn_orient_matrix_UB_23      -0.027343
_diffrn_orient_matrix_UB_31      0.01357
_diffrn_orient_matrix_UB_32      0.067621
_diffrn_orient_matrix_UB_33      0.050678
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2156
_diffrn_reflns_av_unetI/netI     0.1448
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25628
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         4.09
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS - Bruker Nonius area detector scaling and absorption correction -
;
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             541
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3970
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.2009
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.781
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0968P)^2^+3.6526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2669
_reflns_Friedel_coverage         0
_reflns_number_gt                1833
_reflns_number_total             3970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01021c1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7249623--7249625.cif.'
_cod_original_cell_volume        1174.7(8)
_cod_database_code               7249623
_shelx_estimated_absorpt_t_min   0.638
_shelx_estimated_absorpt_t_max   0.872
_shelx_shelxl_version_number     2018/3