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_7057708
_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_absolute_configuration syn
_chemical_formula_sum            'C40 H36 Mn N2 O7'
_chemical_formula_weight         711.65
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
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_audit_update_record
;
2018-06-26 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   5.42310(10)
_cell_length_c                   32.0630(6)
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_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.84
_cell_measurement_theta_min      6.81
_cell_volume                     1661.29(5)
_computing_cell_refinement       'Crystalclear, Rigaku MSC, 2005'
_computing_data_collection       'Crystalclear, Rigaku MSC, 2005'
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_computing_publication_material  'publCIF, J.Appl.Cryst. 2010, 43, 920'
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_diffrn_ambient_temperature      160(2)
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_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            22366
_diffrn_reflns_point_group_measured_fraction_full 0.885
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.990
_diffrn_reflns_theta_min         6.908
_exptl_absorpt_coefficient_mu    3.695
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   empirical
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_exptl_crystal_colour            colorless
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_exptl_crystal_description       parallelepiped
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_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
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_refine_diff_density_min         -0.289
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_refine_ls_abs_structure_details
;
 Flack x determined using 1703 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5338
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_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0348
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0595
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    0.864
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_reflns_number_gt                4719
_reflns_number_total             5338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03226b2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
'Adding full bibliography for 7057707--7057711.cif.'
_cod_database_code               7057708
_shelxl_version_number           2014/6
_shelx_res_checksum              77374