A Novel Mn-Cu Bimetallic Complex for Enhanced Chemodynamic Therapy with Simultaneous Glutathione Depletion
Cao, Shuhua; Fan, Jiangli; Sun, Wen; Li, Fahui; Li, Kaoxue; Tai, Xi-Shi; Peng, Xiaojun; Chemical Communications  (2019) –; doi:10.1039/C9CC06040E

data_7124267
_publ_section_title
;
 A Novel Mn-Cu Bimetallic Complex for Enhanced Chemodynamic Therapy with
 Simultaneous Glutathione Depletion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06040E
_journal_year                    2019
_chemical_formula_sum            'C34 H33 Br Cl Cu N7 Ni O9'
_chemical_formula_weight         921.28
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_audit_update_record
;
2019-09-29 deposited with the CCDC.    2019-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.217(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7078(13)
_cell_length_b                   15.6706(15)
_cell_length_c                   18.6755(18)
_cell_measurement_reflns_used    3026
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.28
_cell_volume                     3708.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2147
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6436
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_T_max  0.5461
_exptl_absorpt_correction_T_min  0.5007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.441
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6436
_refine_ls_number_restraints     1560
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.2101
_refine_ls_R_factor_gt           0.1165
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0942P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2409
_refine_ls_wR_factor_ref         0.2798
_reflns_number_gt                2781
_reflns_number_total             6436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc06040e2.cif
_cod_data_source_block           2_tw
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7124267