Supramolecular association involving antiparallel CO⋯CO and anion–π contacts in Co(II) and Mn(II) complexes involving 2,5-pyridinedicarboxylate: Anticancer evaluation and theoretical studies
Mohd. Nashre-ul-Islam, Swah; Dutta, Debajit; Sharma, Pranay; Verma, Akalesh K.; Frontera, Antonio; Bhattacharyya, Manjit K.; Inorganica Chimica Acta 498 (2019) 119108–; doi:10.1016/j.ica.2019.119108

data_1565726
_publ_section_title
;
 Supramolecular association involving antiparallel CO&#x22EF;CO and
 anion--\p contacts in Co(II) and Mn(II) complexes involving
 2,5-pyridinedicarboxylate: Anticancer evaluation and theoretical studies
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119108
_journal_paper_doi               10.1016/j.ica.2019.119108
_journal_volume                  498
_journal_year                    2019
_chemical_formula_sum            'C7 H15 Mn N O10'
_chemical_formula_weight         328.14
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.130(5)
_cell_angle_beta                 99.493(4)
_cell_angle_gamma                102.789(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0957(4)
_cell_length_b                   8.3505(5)
_cell_length_c                   11.4684(9)
_cell_measurement_reflns_used    5729
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      1.92
_cell_volume                     613.67(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6852
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.126
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.063(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2047
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.389
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+2.4077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                1849
_reflns_number_total             2047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2019-498-119108.cif
_cod_data_source_block           ns1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1565726