Manganese(ii) complexes with the non-steroidal anti-inflammatory drugs naproxen and mefenamic acid: synthesis, structure, antioxidant capacity, and interaction with albumins and DNA
Dimiza, Filitsa; Raptopoulou, Catherine P.; Psycharis, Vassilis; Papadopoulos, Athanasios N.; Psomas, George; New Journal of Chemistry 42 (2018) 16666–; doi:10.1039/C8NJ03226B

data_7057710
_publ_section_title
;
 Manganese(ii) complexes with the non-steroidal anti-inflammatory drugs
 naproxen and mefenamic acid: synthesis, structure, antioxidant capacity,
 and interaction with albumins and DNA
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16666
_journal_paper_doi               10.1039/C8NJ03226B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C84 H88 Mn2 N8 O12'
_chemical_formula_weight         1511.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_Hall           'I -2b -2b'
_space_group_name_H-M_alt        'I c 2 a'
_symmetry_space_group_name_Hall  'I -2b -2b'
_symmetry_space_group_name_H-M   'I c 2 a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-06-26 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.43740(10)
_cell_length_b                   17.2488(3)
_cell_length_c                   29.1863(5)
_cell_measurement_reflns_used    20864
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      72.09
_cell_measurement_theta_min      7.16
_cell_volume                     3744.20(10)
_computing_cell_refinement       'Crystalclear, Rigaku MSC, 2005'
_computing_data_collection       'Crystalclear, Rigaku MSC, 2005'
_computing_data_reduction        'Crystalclear, Rigaku MSC, 2005'
_computing_molecular_graphics    'Diamond ver3.1'
_computing_publication_material  'publCIF, J.Appl.Cryst. 2010, 43, 920'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick,2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22292
_diffrn_reflns_point_group_measured_fraction_full 0.848
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.946
_diffrn_reflns_theta_min         7.159
_exptl_absorpt_coefficient_mu    3.303
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Crystalclear, Rigaku MSC, 2005'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 899 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2871
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0464P)^2^+3.3599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1161
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    0.776
_reflns_Friedel_fraction_max     0.822
_reflns_number_gt                2371
_reflns_number_total             2871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03226b2.cif
_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 7057707--7057711.cif.'
_cod_database_code               7057710
_shelxl_version_number           2014/6
_shelx_res_checksum              16833