Manganese(II) Complexes with the Non-steroidal Anti-Inflammatory Drug Tolfenamic Acid: Structure and Biological Perspectives.
Zampakou, Marianthi; Rizeq, Natalia; Tangoulis, Vassilis; Papadopoulos, Athanasios N.; Perdih, Franc; Turel, Iztok; Psomas, George; Inorganic chemistry 53 (2014) 2040–2052; doi:10.1021/ic4025487

data_4337270
_publ_section_title
;
 Manganese(II) Complexes with the Non-steroidal Anti-Inflammatory Drug
 Tolfenamic Acid: Structure and Biological Perspectives.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2040
_journal_page_last               2052
_journal_paper_doi               10.1021/ic4025487
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C40 H32 Cl2 Mn N4 O5'
_chemical_formula_sum            'C40 H32 Cl2 Mn N4 O5'
_chemical_formula_weight         774.54
_chemical_name_common
;        
aqua-(1,10-phenanthroline-N,N')-(tolfenamato-O,O')-(tolfenamato-O)-manganese(II)
;
_chemical_name_systematic
;
aqua-(1,10-phenanthroline-N,N')-(2-[(3-chloro-2-methylphenyl)amino]benzoato-
O,O')-(2-[(3-chloro-2-methylphenyl)amino]benzoato-O)-manganese(II) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                96.858(3)
_cell_angle_beta                 96.597(3)
_cell_angle_gamma                97.584(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5991(4)
_cell_length_b                   12.1813(4)
_cell_length_c                   15.7068(6)
_cell_measurement_reflns_used    5769
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3299
_cell_measurement_theta_min      2.8851
_cell_volume                     1791.50(12)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16575
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.8947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Pro; Oxford Diffraction, 2011'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8208
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0341P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                4872
_reflns_number_total             8208
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic4025487_si_002.cif
_cod_data_source_block           mo27
_cod_database_code               4337270