Antitumor properties and mechanisms of mitochondria-targeted Ag(i) and Au(i) complexes containing N-heterocyclic carbenes derived from cyclophanes.
Li, Yi; Liu, Gao-Feng; Tan, Cai-Ping; Ji, Liang-Nian; Mao, Zong-Wan; Metallomics : integrated biometal science 6 (2014) 1460–1468; doi:10.1039/c4mt00046c

data_1514751
_publ_section_title
;
 Antitumor properties and mechanisms of mitochondria-targeted Ag(i) and
 Au(i) complexes containing N-heterocyclic carbenes derived from
 cyclophanes.
;
_journal_issue                   8
_journal_name_full               'Metallomics : integrated biometal science'
_journal_page_first              1460
_journal_page_last               1468
_journal_paper_doi               10.1039/c4mt00046c
_journal_volume                  6
_journal_year                    2014
_chemical_formula_sum            'C39 H41 F12 N7 O0 P2'
_chemical_formula_weight         897.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 95.307(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9199(9)
_cell_length_b                   15.8918(8)
_cell_length_c                   20.2181(11)
_cell_measurement_temperature    150(2)
_cell_volume                     4133.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20322
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.9678
_exptl_absorpt_correction_T_min  0.9549
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9156
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0727
_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^)+(0.0867P)^2^+3.9778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2048
_reflns_number_gt                5770
_reflns_number_total             9156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4mt00046c3.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 1514751--1514760.cif.'
_cod_database_code               1514751