Anticancer Activity, Attenuation on the Absorption of Calcium in Mitochondria, and Catalase Activity for Manganese Complexes of N-Substituted Di(picolyl)amine
Dong-Fang Zhou; Qiu-Yun Chen; Yan Qi; Hai-Jian Fu; Zan Li; Kai-Di Zhao; Jing Gao; Inorganic Chemistry 50 (2011) 6929–6937; doi:10.1021/ic200004y

data_4325731
_publ_section_title
;
 Anticancer Activity, Attenuation on the Absorption of Calcium in
 Mitochondria, and Catalase Activity for Manganese Complexes of
 N-Substituted Di(picolyl)amine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6929
_journal_page_last               6937
_journal_paper_doi               10.1021/ic200004y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C38 H38 Cl4 Mn2 N6'
_chemical_formula_sum            'C38 H38 Cl4 Mn2 N6'
_chemical_formula_weight         830.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 90.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.428(3)
_cell_length_b                   15.274(3)
_cell_length_c                   19.781(4)
_cell_measurement_reflns_used    12222
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1182
_cell_measurement_theta_min      2.6482
_cell_volume                     3754.6(14)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17956
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     SHELXS
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+2.5555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                5099
_reflns_number_total             7182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200004y_si_003.cif
_cod_data_source_block           s
_cod_original_cell_volume        3754.6(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4325731