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_7124268
_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            'C39 H35 Br Cl Cu N7 Ni O9'
_chemical_formula_weight         983.35
_space_group_crystal_system      triclinic
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_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-09-29 deposited with the CCDC.    2019-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                79.506(2)
_cell_angle_beta                 75.850(2)
_cell_angle_gamma                89.599(3)
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_cell_length_b                   21.552(3)
_cell_length_c                   24.145(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.26
_cell_volume                     6524.5(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.1662
_diffrn_reflns_Laue_measured_fraction_full 0.985
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_l_max       29
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_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.168
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  0.5638
_exptl_absorpt_correction_T_min  0.5076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       cube
_exptl_crystal_F_000             2994
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.998
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11187
_reflns_number_total             23918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc06040e2.cif
_cod_data_source_block           1_sq
_cod_database_code               7124268
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.508
_shelx_estimated_absorpt_t_max   0.564
_shelx_res_checksum              64905
_shelx_fab_checksum              62771