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_4342699
_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            'C20 H23 Cl F N5 O2 S'
_chemical_formula_weight         451.94
_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                 121.1320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.682(2)
_cell_length_b                   21.055(3)
_cell_length_c                   13.645(3)
_cell_measurement_reflns_used    6001
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      3.49
_cell_volume                     4348.3(12)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_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  0.0370
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29252
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.806
_diffrn_reflns_theta_min         3.489
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for absorption effects using the
 multi-scan technique (SADABS). The ratio of minimum
 to maximum apparent transmission was 0.951.  The
 calculated minimum and maximum transmission
 coefficients (based on crystal size) are 0.887 and 0.973.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.7092
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0635P)^2^+2.5407P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3848
_reflns_number_total             5646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502998a_si_002.cif
_cod_data_source_block           a48tfinal
_cod_depositor_comments
'Adding full bibliography for 4342699--4342700.cif.'
_cod_original_cell_volume        4348.3(13)
_cod_database_code               4342699
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.973
_shelxl_version_number           2013-2