Simultaneously Inducing and Tracking Cancer Cell Metabolism Repression by Mitochondria-Immobilized Rhenium(I) Complex.
Yang, Jing; Zhao, Ji-Xian; Cao, Qian; Hao, Liang; Zhou, Danxia; Gan, Zhenji; Ji, Liang-Nian; Mao, Zong-Wan; ACS applied materials & interfaces  (2017) –; doi:10.1021/acsami.7b01764

data_4514087
_publ_section_title
;
 Simultaneously Inducing and Tracking Cancer Cell Metabolism Repression by
 Mitochondria-Immobilized Rhenium(I) Complex.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.7b01764
_journal_year                    2017
_chemical_formula_moiety         'C21 H14 Cl F6 N3 O3 P Re'
_chemical_formula_sum            'C21 H14 Cl F6 N3 O3 P Re'
_chemical_formula_weight         722.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.949(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1055(3)
_cell_length_b                   13.5482(2)
_cell_length_c                   18.3545(3)
_cell_measurement_reflns_used    7083
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      73.30
_cell_measurement_theta_min      4.05
_cell_volume                     4501.69(12)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13072
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.884
_diffrn_reflns_theta_min         4.075
_exptl_absorpt_coefficient_mu    13.086
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.178
_refine_diff_density_max         1.527
_refine_diff_density_min         -2.342
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4433
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0812P)^2^+26.8482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3776
_reflns_number_total             4433
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b01764_si_003.cif
_cod_data_source_block           A
_cod_original_cell_volume        4501.68(12)
_cod_database_code               4514087
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.158
_shelx_estimated_absorpt_t_max   0.204
_shelx_res_checksum              13220
_shelx_hkl_checksum              31853