A Gold(I) Mononuclear Complex and Its Association into Binuclear and Cluster Compounds by Hydrogen Bonding or Metal Ion Coordination
Leijun Hao; M. Adnan Mansour; Rene J. Lachicotte; Henry J. Gysling; Richard Eisenberg; Inorganic Chemistry 39 (2000) 5520–5529; doi:10.1021/ic000396f

data_4321590
_publ_section_title
;
 A Gold(I) Mononuclear Complex and Its Association into Binuclear and
 Cluster Compounds by Hydrogen Bonding or Metal Ion Coordination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5520
_journal_page_last               5529
_journal_paper_doi               10.1021/ic000396f
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C22 H18 Au N2 P S'
_chemical_formula_weight         570.38
_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
_cell_angle_alpha                98.6740(10)
_cell_angle_beta                 105.3540(10)
_cell_angle_gamma                110.9620(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3975(4)
_cell_length_b                   11.0237(5)
_cell_length_c                   12.4105(6)
_cell_measurement_temperature    193(2)
_cell_volume                     995.33(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4460
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    7.584
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    NA
_exptl_crystal_description       Cluster
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.042
_refine_diff_density_min         -2.390
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_obs          0.0366
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0917
_refine_ls_wR_factor_obs         0.0904
_reflns_number_observed          2617
_reflns_number_total             2808
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000396f_1.cif
_cod_data_source_block           p1bar
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NA' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321590