Ability of a Au(III)-N Unit to Bond Two Aurophilically Interacting Gold(I) Centers
Eduardo J. Fernández; Manuel Gil; M. Elena Olmos; Olga Crespo; Antonio Laguna; Peter G. Jones; Inorganic Chemistry 40 (2001) 3018–3024; doi:10.1021/ic0100875

data_4319869
_publ_section_title
;
 Ability of a Au(III)-N Unit to Bond Two Aurophilically Interacting
 Gold(I) Centers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3018
_journal_page_last               3024
_journal_paper_doi               10.1021/ic0100875
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C31.5 H19 Au Cl4 F10 N O4 P'
_chemical_formula_weight         1035.21
_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                100.404(10)
_cell_angle_beta                 102.338(10)
_cell_angle_gamma                101.282(10)
_cell_formula_units_Z            2
_cell_length_a                   9.241(2)
_cell_length_b                   13.752(2)
_cell_length_c                   15.6517(10)
_cell_measurement_reflns_used    7542
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1853.5(5)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       \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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12666
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    4.387
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   'multiple scans (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.742
_refine_diff_density_min         -2.081
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8884
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.139
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                6834
_reflns_number_total             8884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0100875_2.cif
_cod_data_source_block           hush
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (13 times).

'_geom_bond_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C31.50 H19 Au Cl4 F10 N O4 P'
_cod_database_code               4319869