Synthesis, reactivity, and biological activity of gold(i) complexes modified with thiourea-functionalized tyrosine kinase inhibitors.
Yang, Mu; Pickard, Amanda J.; Qiao, Xin; Gueble, Matthew J.; Day, Cynthia S.; Kucera, Gregory L.; Bierbach, Ulrich; Inorganic chemistry 54 (2015) 3316–3324; doi:10.1021/ic502998a

data_4342700
_publ_section_title
;
 Synthesis, reactivity, and biological activity of gold(i) complexes
 modified with thiourea-functionalized tyrosine kinase inhibitors.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3316
_journal_page_last               3324
_journal_paper_doi               10.1021/ic502998a
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C41 H45 Au2 Cl4 F2 N11 O3 S2'
_chemical_formula_weight         1377.73
_chemical_name_systematic
;
 ?
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 118.4460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4975(11)
_cell_length_b                   29.057(2)
_cell_length_c                   13.1779(10)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      3.72
_cell_volume                     4881.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker APEX2'
_computing_publication_material  'Bruker APEX2'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33779
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.349
_diffrn_reflns_theta_min         3.571
_exptl_absorpt_coefficient_mu    6.367
_exptl_absorpt_correction_T_max  0.7779
_exptl_absorpt_correction_T_min  0.3815
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;

 Absorption correction was applied using XPREP,
 GAUSSIAN FACE-INDEXED ABSORPTION CORRECTIONS

 Reflection data read from file a11u2m.raw
 Wavelength = 0.71073 Angstroms    Absorption coefficient =   6.370 mm^-1^
 Percentage precision =  0.050    4096 Grid points employed

 Input file copied to a11u2m.abc with corrected I and sigma(I)

 Crystal face indices and distances from refrence point

     H       K       L   Distance (mm)

    1.00    0.00    0.00    0.065
   -1.00    0.00    0.00    0.065
    0.00    1.00    0.00    0.020
    0.00   -1.00    0.00    0.020
    0.00    0.00    1.00    0.075
    0.00    0.00   -1.00    0.075

    6 Faces  +   8 Corners  =  12 Edges  +  2

   35521 Reflections corrected from file a11u2m.raw

  Minimum and maximum transmission = 0.38151 0.77788
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_description       plate
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.7779
_exptl_transmission_factor_min   0.3815
_refine_diff_density_max         1.804
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         6700
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0489P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4756
_reflns_number_total             6700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502998a_si_002.cif
_cod_data_source_block           a11uface
_cod_depositor_comments
'Adding full bibliography for 4342699--4342700.cif.'
_cod_original_cell_volume        4881.1(6)
_cod_database_code               4342700
_shelx_estimated_absorpt_t_min   0.448
_shelx_estimated_absorpt_t_max   0.785
_shelxl_version_number           2013-2