#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:14:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179318 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/15/4321590.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4321590
loop_
_publ_author_name
'Leijun Hao'
'M. Adnan Mansour'
'Rene J. Lachicotte'
'Henry J. Gysling'
'Richard Eisenberg'
_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       'ω 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/[σ²(Fo²)+(0.0660P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Au1 Au -1.88072(3) -1.61428(2) -0.32422(2) 0.02527(15) Uani 1 d . .
S1 S -2.0859(3) -1.8291(2) -0.3435(2) 0.0315(4) Uani 1 d . .
P1 P -1.6959(2) -1.3998(2) -0.3058(2) 0.0222(4) Uani 1 d . .
N1 N -1.4775(9) -1.2516(7) -0.4075(6) 0.039(2) Uani 1 d . .
N2 N -2.1193(8) -1.6729(6) -0.1699(6) 0.0335(15) Uani 1 d . .
C1 C -1.6151(9) -1.3711(6) -0.4262(6) 0.0219(15) Uani 1 d . .
C2 C -1.4220(11) -1.2276(8) -0.4989(7) 0.038(2) Uani 1 d . .
H2A H -1.3248(11) -1.1437(8) -0.4877(7) 0.046 Uiso 1 calc R .
C3 C -1.5001(10) -1.3196(8) -0.6071(7) 0.032(2) Uani 1 d . .
H3A H -1.4565(10) -1.2996(8) -0.6684(7) 0.038 Uiso 1 calc R .
C4 C -1.6418(11) -1.4402(8) -0.6243(7) 0.035(2) Uani 1 d . .
H4A H -1.6987(11) -1.5048(8) -0.6981(7) 0.042 Uiso 1 calc R .
C5 C -1.7011(9) -1.4668(7) -0.5328(6) 0.029(2) Uani 1 d . .
H5A H -1.7995(9) -1.5497(7) -0.5432(6) 0.034 Uiso 1 calc R .
C6 C -1.4961(9) -1.3216(7) -0.1729(6) 0.0235(15) Uani 1 d . .
C7 C -1.4365(10) -1.4015(8) -0.1121(6) 0.028(2) Uani 1 d . .
H7A H -1.4943(10) -1.4971(8) -0.1414(6) 0.034 Uiso 1 calc R .
C8 C -1.2904(10) -1.3402(8) -0.0073(7) 0.035(2) Uani 1 d . .
H8A H -1.2487(10) -1.3942(8) 0.0353(7) 0.042 Uiso 1 calc R .
C9 C -1.2065(10) -1.2014(8) 0.0346(7) 0.035(2) Uani 1 d . .
H9A H -1.1078(10) -1.1598(8) 0.1062(7) 0.042 Uiso 1 calc R .
C10 C -1.2663(11) -1.1233(9) -0.0280(7) 0.041(2) Uani 1 d . .
H10A H -1.2079(11) -1.0277(9) 0.0002(7) 0.049 Uiso 1 calc R .
C11 C -1.4108(9) -1.1839(7) -0.1316(6) 0.026(2) Uani 1 d . .
H11A H -1.4512(9) -1.1297(7) -0.1745(6) 0.032 Uiso 1 calc R .
C12 C -1.8154(9) -1.2919(7) -0.2943(6) 0.0220(14) Uani 1 d . .
C13 C -1.8241(10) -1.2038(8) -0.3612(7) 0.031(2) Uani 1 d . .
H13A H -1.7642(10) -1.1956(8) -0.4166(7) 0.038 Uiso 1 calc R .
C14 C -1.9211(11) -1.1268(8) -0.3474(8) 0.038(2) Uani 1 d . .
H14A H -1.9279(11) -1.0664(8) -0.3937(8) 0.045 Uiso 1 calc R .
C15 C -2.0068(11) -1.1380(8) -0.2669(8) 0.040(2) Uani 1 d . .
H15A H -2.0724(11) -1.0850(8) -0.2576(8) 0.048 Uiso 1 calc R .
C16 C -1.9984(11) -1.2255(9) -0.1998(8) 0.043(2) Uani 1 d . .
H16A H -2.0574(11) -1.2322(9) -0.1439(8) 0.051 Uiso 1 calc R .
C17 C -1.9037(10) -1.3041(7) -0.2135(6) 0.028(2) Uani 1 d . .
H17A H -1.8993(10) -1.3657(7) -0.1681(6) 0.034 Uiso 1 calc R .
C18 C -2.1944(10) -1.7950(7) -0.2462(6) 0.028(2) Uani 1 d . .
C19 C -2.2051(11) -1.6506(8) -0.0984(8) 0.040(2) Uani 1 d . .
H19A H -2.1528(11) -1.5642(8) -0.0442(8) 0.048 Uiso 1 calc R .
C20 C -2.3659(12) -1.7457(9) -0.0981(8) 0.044(2) Uani 1 d . .
H20A H -2.4214(12) -1.7247(9) -0.0447(8) 0.053 Uiso 1 calc R .
C21 C -2.4442(12) -1.8708(8) -0.1760(8) 0.044(2) Uani 1 d . .
H21A H -2.5550(12) -1.9383(8) -0.1785(8) 0.053 Uiso 1 calc R .
C22 C -2.3558(11) -1.8952(7) -0.2508(7) 0.036(2) Uani 1 d . .
H22A H -2.4057(11) -1.9810(7) -0.3055(7) 0.043 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 S1 176.03(6) . . ?
C18 S1 Au1 101.1(2) . . ?
C1 P1 C12 104.9(3) . . ?
C1 P1 C6 106.9(3) . . ?
C12 P1 C6 103.3(3) . . ?
C1 P1 Au1 116.1(2) . . ?
C12 P1 Au1 109.7(2) . . ?
C6 P1 Au1 114.7(2) . . ?
C1 N1 C2 117.0(6) . . ?
C19 N2 C18 117.6(6) . . ?
N1 C1 C5 122.8(7) . . ?
N1 C1 P1 116.9(5) . . ?
C5 C1 P1 120.2(5) . . ?
N1 C2 C3 123.1(7) . . ?
C4 C3 C2 118.7(7) . . ?
C3 C4 C5 119.2(7) . . ?
C1 C5 C4 119.1(7) . . ?
C11 C6 C7 120.3(6) . . ?
C11 C6 P1 119.7(5) . . ?
C7 C6 P1 120.0(5) . . ?
C6 C7 C8 119.2(7) . . ?
C9 C8 C7 120.2(7) . . ?
C10 C9 C8 119.8(7) . . ?
C9 C10 C11 120.1(8) . . ?
C6 C11 C10 120.4(7) . . ?
C13 C12 C17 120.1(6) . . ?
C13 C12 P1 123.9(5) . . ?
C17 C12 P1 116.0(5) . . ?
C12 C13 C14 119.7(7) . . ?
C15 C14 C13 120.1(8) . . ?
C14 C15 C16 120.4(7) . . ?
C15 C16 C17 120.1(8) . . ?
C16 C17 C12 119.5(7) . . ?
N2 C18 C22 121.6(7) . . ?
N2 C18 S1 119.2(5) . . ?
C22 C18 S1 119.2(6) . . ?
N2 C19 C20 123.9(8) . . ?
C21 C20 C19 119.0(8) . . ?
C20 C21 C22 117.6(8) . . ?
C21 C22 C18 120.3(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.253(2) . ?
Au1 S1 2.308(2) . ?
S1 C18 1.767(7) . ?
P1 C1 1.823(7) . ?
P1 C12 1.823(7) . ?
P1 C6 1.830(7) . ?
N1 C1 1.342(9) . ?
N1 C2 1.362(11) . ?
N2 C19 1.330(11) . ?
N2 C18 1.340(10) . ?
C1 C5 1.383(10) . ?
C2 C3 1.381(11) . ?
C3 C4 1.370(11) . ?
C4 C5 1.385(11) . ?
C6 C11 1.368(10) . ?
C6 C7 1.383(10) . ?
C7 C8 1.397(11) . ?
C8 C9 1.379(11) . ?
C9 C10 1.378(12) . ?
C10 C11 1.381(11) . ?
C12 C13 1.378(10) . ?
C12 C17 1.392(10) . ?
C13 C14 1.392(11) . ?
C14 C15 1.373(12) . ?
C15 C16 1.374(13) . ?
C16 C17 1.390(11) . ?
C18 C22 1.389(10) . ?
C19 C20 1.384(12) . ?
C20 C21 1.372(12) . ?
C21 C22 1.385(12) . ?
