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_4325730
_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_sum            'C30 H48 F6 Mn2 N6 O14 P'
_chemical_formula_weight         971.59
_chemical_name_systematic
; 
 ? 
;
_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                67.04(2)
_cell_angle_beta                 64.89(2)
_cell_angle_gamma                88.32(2)
_cell_formula_units_Z            1
_cell_length_a                   10.492(2)
_cell_length_b                   10.727(2)
_cell_length_c                   11.137(2)
_cell_measurement_reflns_used    7511
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1532
_cell_measurement_theta_min      2.7568
_cell_volume                     1031.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8356
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8142
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             501
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0617
_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^)+(0.1206P)^2^+0.0920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1979
_reflns_number_gt                2855
_reflns_number_total             3938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200004y_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        1031.0(3)
_cod_database_code               4325730