Water-Soluble and Water-Stable Organometallic Gold(II) Complexes
Mohr, Fabian; Sanz, Sergio; Tiekink, Edward R. T.; Laguna, Mariano; Organometallics 25 (2006) 3084–; doi:10.1021/om0602456

data_4075357
_publ_section_title
;
 Water-Soluble and Water-Stable Organometallic Gold(II) Complexes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3084
_journal_paper_doi               10.1021/om0602456
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C54 H76 Au2 F6 N6 O10 P4 S2'
_chemical_formula_weight         1665.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.340(2)
_cell_angle_beta                 81.252(2)
_cell_angle_gamma                67.190(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6241(3)
_cell_length_b                   13.5892(4)
_cell_length_c                   21.9393(4)
_cell_measurement_reflns_used    15255
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      3.1
_cell_volume                     3146.87(15)
_computing_cell_refinement       'Oxford Diffraction Crysalis'
_computing_data_collection       'Oxford Diffraction XCalibur'
_computing_data_reduction        'Oxford Diffraction Crysalis'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.767
_diffrn_measured_fraction_theta_max 0.767
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       '\f and \w scans'
_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  0.029
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32315
_diffrn_reflns_theta_full        31.8
_diffrn_reflns_theta_max         31.8
_diffrn_reflns_theta_min         3.7
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.902
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.29
_refine_diff_density_min         -2.94
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         16414
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.085P)^2^+9.437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.148
_refine_ls_wR_factor_ref         0.166
_reflns_number_gt                11060
_reflns_number_total             16414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om0602456si20060316_105239.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        3146.87(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075357