Effects on the magnetic interaction caused by molecular recognition in complexes of 1,2-azole-based oxamate and [Cu(bpca)]+ units
Oliveira, Willian X. C.; Pinheiro, Carlos B.; Journaux, Yves; Julve, Miguel; Pereira, Cynthia L. M.; CrystEngComm 26 (2024) 647–665; doi:10.1039/D3CE01180A

data_7247970
_publ_section_title
;
 Effects on the magnetic interaction caused by molecular recognition in
 complexes of 1,2-azole-based oxamate and [Cu(bpca)]+ units
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              647
_journal_page_last               665
_journal_paper_doi               10.1039/D3CE01180A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C25 H24 Cu N6 O7'
_chemical_formula_weight         584.04
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-08 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.200(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6099(6)
_cell_length_b                   23.7989(16)
_cell_length_c                   11.1127(7)
_cell_measurement_reflns_used    4760
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      22.9450
_cell_measurement_theta_min      2.0960
_cell_volume                     2526.7(3)
_computing_cell_refinement       'CysAlisPro 171.37.34b'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'CysAlisPro 171.37.34b'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_diffrn_ambient_temperature      280(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported S'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            49409
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.132
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Fri Jul 10 10:51:09 2015'
;
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       platlet
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+2.4080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3990
_reflns_number_total             5158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01180a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7247968--7247972.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247970
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              19492