Energetically significant antiparallel π-stacking contacts in Co(II), Ni(II) and Cu(II) coordination compounds of pyridine-2,6-dicarboxylates: Antiproliferative evaluation and theoretical studies
Bhattacharyya, Manjit K.; Dutta, Debajit; Nashre-ul-Islam, Swah Mohd.; Frontera, Antonio; Sharma, Pranay; Verma, Akalesh K.; Das, Amal; Inorganica Chimica Acta 501 (2020) 119233–; doi:10.1016/j.ica.2019.119233

data_1565598
_publ_section_title
;
 Energetically significant antiparallel \p-stacking contacts in Co(II),
 Ni(II) and Cu(II) coordination compounds of pyridine-2,6-dicarboxylates:
 Antiproliferative evaluation and theoretical studies
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119233
_journal_paper_doi               10.1016/j.ica.2019.119233
_journal_volume                  501
_journal_year                    2020
_chemical_formula_sum            'C12 H14 Cu N2 O7'
_chemical_formula_weight         361.79
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.648(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8466(7)
_cell_length_b                   13.4836(6)
_cell_length_c                   7.1539(3)
_cell_measurement_reflns_used    8626
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      2.84
_cell_volume                     1432.02(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16755
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.372
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0083(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0319P)^2^+1.3271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2280
_reflns_number_total             2528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Cupy26PDCH2O.2H2O.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565598
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              48134
_shelx_hkl_checksum              90010