On the importance of π-stacking interactions in Zn and Cu complexes bearing pyridine-2,6-dicarboxylic acid N-oxide and N-donor auxiliary ligands
Bazargan, Maryam; Mirzaei, Masoud; Hamid, Abdul Samad; Kafshdar, Zahra Heydaralizadeh; Ziaekhodadadian, Hoda; Mague, Joel T.; Momenzadeh, Elham; Gil, Diego Mauricio; Gomila, Rosa Maria; Frontera, Antonio; CrystEngComm  (2022) –; doi:10.1039/D2CE00656A

data_7245425
_publ_section_title
;
 On the importance of \p-stacking interactions in Zn and Cu complexes
 bearing pyridine-2,6-dicarboxylic acid N-oxide and N-donor auxiliary
 ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00656A
_journal_year                    2022
_chemical_formula_moiety         'C31 H19 Cl2 N5 O5 Zn 2, 2(H2 O)'
_chemical_formula_sum            'C31 H23 Cl2 N5 O7 Zn2'
_chemical_formula_weight         779.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-08-10 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.8851(18)
_cell_length_b                   20.5134(19)
_cell_length_c                   31.983(4)
_cell_measurement_reflns_used    9730
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.693
_cell_measurement_theta_min      2.359
_cell_volume                     12390(2)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2016)'
_computing_molecular_graphics
'<i>Mercury CSD 2.0</i> (Macrae, <i>et al.</i>, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2016)'
_computing_structure_refinement
'<i>SHELXL-2018/1</i> (Sheldrick, 2015<i>b</i>)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo--K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            58623
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         29.759
_diffrn_reflns_theta_min         1.598
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i>  (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             6304
_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.386
_exptl_crystal_size_min          0.185
_exptl_transmission_factor_max   0.888
_exptl_transmission_factor_min   0.723
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+39.1940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3948
_reflns_number_total             4394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00656a2.cif
_cod_data_source_block           JTM956_0ma_a
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7245425
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.508
_shelx_estimated_absorpt_t_max   0.734
_shelx_res_checksum              85412
_shelx_hkl_checksum              53083