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_7245427
_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_absolute_configuration unk
_chemical_formula_moiety         'C19 H13 Cu N3 O6, 2(H2 O)'
_chemical_formula_sum            'C19 H17 Cu N3 O8'
_chemical_formula_weight         478.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2022-04-29 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            8
_cell_length_a                   10.9875(2)
_cell_length_b                   12.2930(2)
_cell_length_c                   27.5133(5)
_cell_measurement_reflns_used    9092
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      72.2101
_cell_measurement_theta_min      4.8244
_cell_volume                     3716.20(11)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2021)'
_computing_data_collection       '<i>APEX4</i> (Bruker, 2021)'
_computing_data_reduction        '<i>SAINT</i>  (Bruker, 2021)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2021)'
_computing_structure_refinement
'<i>SHELXL 2018/3</i> (Sheldrick, 2015<i>b</i>)'
_computing_structure_solution    '<i>SHELXT/5</i> (Sheldrick, 2015<i>a</i>)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            6975
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        72.350
_diffrn_reflns_theta_max         72.361
_diffrn_reflns_theta_min         3.212
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.183
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>TWINABS</i> (Sheldrick, 2009)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6975
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0523P)^2^+1.0441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.898
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                6682
_reflns_number_total             6975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00656a2.cif
_cod_data_source_block           jtm1612_4_a
_cod_database_code               7245427
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.704
_shelx_estimated_absorpt_t_max   0.918
_shelx_res_checksum              98621
_shelx_hkl_checksum              58773