Design of synthetic superoxide dismutase mimetics: Seven-coordinate water soluble Manganese(II) and Iron(II) complexes and their superoxide dismutase like activity studies
Ghosh, Kaushik; Singh, Ovender; Tyagi, Nidhi; Olmstead, Marilyn M.; Dalton Trans.  (2017) –; doi:10.1039/C7DT03278A

data_7044323
_publ_section_title
;
 Design of synthetic superoxide dismutase mimetics: Seven-coordinate water
 soluble Manganese(II) and Iron(II) complexes and their superoxide
 dismutase like activity studies
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03278A
_journal_year                    2017
_chemical_formula_moiety         'C30 H29 Mn N7 O2, 2(Cl O4)'
_chemical_formula_sum            'C30 H29 Cl2 Mn N7 O10'
_chemical_formula_weight         773.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-07-11 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                111.6887(7)
_cell_angle_beta                 103.5835(7)
_cell_angle_gamma                100.6113(7)
_cell_formula_units_Z            2
_cell_length_a                   9.3017(5)
_cell_length_b                   14.0136(7)
_cell_length_c                   14.6344(8)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.43
_cell_volume                     1643.62(15)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL, XP (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2003)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27824
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.501
_diffrn_reflns_theta_min         2.361
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2013)'
_exptl_crystal_colour            'red yellow dichroic'
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0108(7)
_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   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         10848
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0468P)^2^+0.7991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10170
_reflns_number_total             10848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03278a2.cif
_cod_data_source_block           mn2196
_cod_database_code               7044323
_shelx_estimated_absorpt_t_min   0.768
_shelx_estimated_absorpt_t_max   0.928
_shelxl_version_number           2014-3
_shelx_res_checksum              97306