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_7247971
_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            'C47 H35 Cu2 N12 O14.48'
_chemical_formula_weight         1126.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/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                 96.508(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3344(8)
_cell_length_b                   9.9511(4)
_cell_length_c                   34.0401(15)
_cell_measurement_reflns_used    7762
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.0570
_cell_measurement_theta_min      2.2660
_cell_volume                     4824.3(4)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Saxi-CrysAlisPro- 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  0.0743
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            59283
_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         26.370
_diffrn_reflns_theta_min         2.409
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Wed Jul 08 11:48:02 2015'
;
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       ' Platlet'
_exptl_crystal_F_000             2299
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         9859
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0692
_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^)+(0.0660P)^2^+17.2387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8094
_reflns_number_total             9859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01180a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7247968--7247972.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7247971
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.699
_shelx_estimated_absorpt_t_max   0.944
_shelx_res_checksum              37886