A mononuclear manganese(II) complex demonstrates a strategy to simultaneously image and treat oxidative stress.
Yu, Meng; Ambrose, Stephen L.; Whaley, Zachary L.; Fan, Sanjun; Gorden, John D.; Beyers, Ronald J.; Schwartz, Dean D.; Goldsmith, Christian R.; Journal of the American Chemical Society 136 (2014) 12836–12839; doi:10.1021/ja507034d

data_4122576
_publ_section_title
;
 A mononuclear manganese(II) complex demonstrates a strategy to
 simultaneously image and treat oxidative stress.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12836
_journal_page_last               12839
_journal_paper_doi               10.1021/ja507034d
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C29 H29 Mn N6 O2, 2(C F3 O3 S)'
_chemical_formula_sum            'C31 H31 F6 Mn N6 O8 S2'
_chemical_formula_weight         848.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.1260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.08640(10)
_cell_length_b                   19.3897(2)
_cell_length_c                   14.42960(10)
_cell_measurement_reflns_used    6058
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.3614
_cell_measurement_theta_min      3.8328
_cell_volume                     3640.48(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21924
_diffrn_reflns_theta_full        69.92
_diffrn_reflns_theta_max         69.92
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    4.813
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         2.827
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.158
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.1098
_refine_ls_shift/su_max          0.115
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1890P)^2^+21.8459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3030
_refine_ls_wR_factor_ref         0.3183
_reflns_number_gt                5605
_reflns_number_total             6702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja507034d_si_002.cif
_cod_data_source_block           meng1_0m
_cod_depositor_comments          'Adding full bibliography for 4122576.cif.'
_cod_database_code               4122576