Imidazole-based phosphane gold(I) complexes as potential agents for cancer treatment: Synthesis, structural studies and antitumour activity
Kunz, Peter C.; Kassack, Matthias U.; Hamacher, Alexandra; Spingler, Bernhard; Dalton Transactions  (2009) 7741–7747; doi:10.1039/b902748c

data_7002244
_publ_section_title
;
 Imidazole-based phosphane gold(I) complexes as potential agents for
 cancer treatment: Synthesis, structural studies and antitumour
 activity
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              7741
_journal_page_last               7747
_journal_paper_doi               10.1039/b902748c
_journal_year                    2009
_chemical_formula_sum            'C19 H29.75 Au Cl3 N6 O1.75 P Zn'
_chemical_formula_weight         769.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.2426(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5095(2)
_cell_length_b                   11.4230(2)
_cell_length_c                   20.6302(3)
_cell_measurement_reflns_used    12019
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.7505
_cell_measurement_theta_min      2.2346
_cell_volume                     3542.61(9)
_computing_cell_refinement       'CrysAlis RED (Oxford, 2007)'
_computing_data_collection       'CrysAlis RED (Oxford, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur Ruby CCD'
_diffrn_measurement_method       '\o oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35135
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    5.105
_exptl_absorpt_correction_T_max  0.6036
_exptl_absorpt_correction_T_min  0.4074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1499
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.163
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         9542
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0979P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                5385
_reflns_number_total             9542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902748c.txt
_cod_data_source_block           kp240409
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7002244