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_7245426
_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         'C9 H7 Cu N2 O6, H2 O'
_chemical_formula_sum            'C9 H9 Cu N2 O7'
_chemical_formula_weight         320.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-06-18 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                83.570(1)
_cell_angle_beta                 74.962(1)
_cell_angle_gamma                64.832(1)
_cell_formula_units_Z            2
_cell_length_a                   8.1997(8)
_cell_length_b                   8.2594(8)
_cell_length_c                   9.3849(9)
_cell_measurement_reflns_used    6981
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.3280
_cell_measurement_theta_min      2.2470
_cell_volume                     555.55(9)
_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>DIAMOND</i> (Brandenburg & Putz, 2012)'
_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      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10786
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         29.351
_diffrn_reflns_theta_min         2.247
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.157
_exptl_transmission_factor_max   0.862
_exptl_transmission_factor_min   0.721
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0459P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2685
_reflns_number_total             2976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00656a2.cif
_cod_data_source_block           JTM1148_0m_a
_cod_database_code               7245426
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.550
_shelx_estimated_absorpt_t_max   0.744
_shelx_res_checksum              23112
_shelx_hkl_checksum              354