Coordination complexes of zinc and manganese based on pyridine-2,5-dicarboxylic acid N-oxide: DFT studies and antiproliferative activities consideration
Alizadeh, Hanie; Mirzaei, Masoud; Saljooghi, Amir Sh.; Jodaian, Vida; Bazargan, Maryam; Mague, Joel T.; Gomila, Rosa M.; Frontera, Antonio; RSC Advances 11 (2021) 37403–37412; doi:10.1039/D1RA08258B

data_7243959
_publ_section_title
;
 Coordination complexes of zinc and manganese based on
 pyridine-2,5-dicarboxylic acid N-oxide: DFT studies and antiproliferative
 activities consideration
;
_journal_issue                   59
_journal_name_full               'RSC Advances'
_journal_page_first              37403
_journal_page_last               37412
_journal_paper_doi               10.1039/D1RA08258B
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C24 H12 N4 O8 Zn, 2(H2 O)'
_chemical_formula_sum            'C24 H16 N4 O10 Zn'
_chemical_formula_weight         585.78
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-06-12 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.303(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7121(19)
_cell_length_b                   17.737(3)
_cell_length_c                   9.5694(13)
_cell_measurement_reflns_used    4574
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.636
_cell_measurement_theta_min      2.296
_cell_volume                     2323.5(6)
_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 2018/3</i> (Sheldrick, 2015<i>b</i>)'
_computing_structure_solution    '<i>SHELXT/5</i> (Sheldrick, 2015<i>a</i>)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21604
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        28.368
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_min         1.488
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS  (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   0.862
_exptl_transmission_factor_min   0.731
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.3514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4015
_reflns_number_total             5756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra08258b2.cif
_cod_data_source_block           JTM1189_0ma_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243959
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.714
_shelx_estimated_absorpt_t_max   0.884
_shelx_res_checksum              19213