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_4337269
_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         'C34 H36 Cl2 Mn N4 O6'
_chemical_formula_sum            'C34 H36 Cl2 Mn N4 O6'
_chemical_formula_weight         722.51
_chemical_name_common
;        
catena-bis(dimethylformamide-O)-bis(\m~2~tolfenamato-O,O')-manganese(II)
;
_chemical_name_systematic
;
catena-bis(dimethylformamide-O)-bis(\m~2~-2-[(3-chloro-2-methylphenyl)amino]benzoato-O,O')-manganese(II) 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.540(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5013(3)
_cell_length_b                   8.3208(2)
_cell_length_c                   23.4388(4)
_cell_measurement_reflns_used    8222
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.4120
_cell_measurement_theta_min      2.7958
_cell_volume                     3402.56(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      150(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17982
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_correction_T_min  0.7166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+1.3888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                6104
_reflns_number_total             7795
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic4025487_si_005.cif
_cod_data_source_block           mo500
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4337269