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_7243958
_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         'C34 H26 Mn2 N6 O12, 2(H2 O)'
_chemical_formula_sum            'C34 H30 Mn2 N6 O14'
_chemical_formula_weight         856.52
_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
;
2020-06-12 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                85.852(2)
_cell_angle_beta                 75.893(2)
_cell_angle_gamma                89.950(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1430(12)
_cell_length_b                   9.3717(15)
_cell_length_c                   13.017(2)
_cell_measurement_reflns_used    3403
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      27.1364
_cell_measurement_theta_min      2.6159
_cell_volume                     842.8(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>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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.1208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15261
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         1.618
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>TWINABS</i> (Sheldrick, 2009)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   0.862
_exptl_transmission_factor_min   0.651
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         15261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0618
_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^)+0.4117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10490
_reflns_number_total             15261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra08258b2.cif
_cod_data_source_block           jtm1146_5
_cod_database_code               7243958
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              62320