#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:35:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179978 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/72/7027224.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027224
loop_
_publ_author_name
'Preisenberger, Max'
'Schier, Annette'
'Schmidbaur, Hubert'
_publ_section_title
;
 (Phosphine)gold(I) trifluoromethanesulfonates, trifluoroacetates and
 trichlorothioacetates †
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1645
_journal_paper_doi               10.1039/a809714c
_journal_year                    1999
_chemical_formula_sum            'C5 H9 Au Cl3 O P S'
_chemical_formula_weight         451.47
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.70(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.208(1)
_cell_length_b                   10.216(1)
_cell_length_c                   19.180(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    163.15
_cell_volume                     1202.4(3)
_computing_cell_refinement       'Enraf Nonius CAD4'
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        CADSHEL
_computing_molecular_graphics    Siemensxtl-plus
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       omega-theta-scan
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2374
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         3.32
_diffrn_standards_interval_time  '3600 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.164
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_F_000             832
_refine_diff_density_max         2.330
_refine_diff_density_min         -2.249
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.196
_refine_ls_goodness_of_fit_obs   1.244
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.539
_refine_ls_restrained_S_obs      1.244
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_obs          0.0507
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0169P)²+42.2584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1618
_refine_ls_wR_factor_obs         0.1207
_reflns_number_observed          2002
_reflns_number_total             2374
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809714csup1.cif
_cod_data_source_block           MAX13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-110' was changed to '163.15'
- it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+42.2584P] 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^)+(0.0169P)^2^+42.2584P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7027224
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au 0.0316(3) 0.0324(3) 0.0315(3) 0.0025(3) 0.0050(2) -0.0090(2)
Cl1 0.037(2) 0.035(2) 0.049(2) 0.013(2) -0.0024(15) -0.0055(13)
Cl2 0.028(2) 0.074(3) 0.072(3) 0.034(3) 0.004(2) -0.002(2)
Cl3 0.112(4) 0.039(3) 0.049(3) -0.010(2) 0.014(2) -0.027(2)
S 0.054(2) 0.053(3) 0.031(2) 0.007(2) -0.001(2) -0.026(2)
P 0.027(2) 0.033(2) 0.030(2) 0.0011(15) 0.0023(13) -0.0056(13)
O 0.065(7) 0.054(8) 0.023(5) -0.006(5) 0.000(5) -0.021(6)
C1 0.032(7) 0.044(9) 0.039(8) 0.002(7) 0.000(6) -0.004(6)
C2 0.031(7) 0.028(7) 0.030(7) 0.006(6) 0.005(5) -0.008(5)
C3 0.038(8) 0.070(13) 0.049(10) -0.018(9) 0.017(7) -0.016(8)
C4 0.049(10) 0.046(11) 0.084(14) -0.011(10) 0.022(9) -0.007(8)
C5 0.047(9) 0.071(13) 0.035(8) 0.000(9) 0.004(7) -0.011(8)
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
Au Au 0.18712(8) 0.46691(6) 0.09315(3) 0.0318(2) Uani 1 d .
Cl1 Cl -0.1610(6) -0.0034(4) 0.2018(2) 0.0414(9) Uani 1 d .
Cl2 Cl -0.4996(6) 0.1558(5) 0.1226(3) 0.0586(13) Uani 1 d .
Cl3 Cl -0.2055(10) 0.0065(5) 0.0518(3) 0.0665(14) Uani 1 d .
S S -0.0541(7) 0.2993(5) 0.0560(2) 0.0467(10) Uani 1 d .
P P 0.4403(5) 0.6205(4) 0.1275(2) 0.0300(7) Uani 1 d .
O O -0.0033(19) 0.2598(13) 0.1932(5) 0.048(3) Uani 1 d .
C1 C -0.2298(22) 0.1005(17) 0.1271(8) 0.039(3) Uani 1 d .
C2 C -0.0775(21) 0.2232(14) 0.1341(7) 0.030(3) Uani 1 d .
C3 C 0.6015(25) 0.6648(21) 0.0619(9) 0.051(5) Uani 1 d .
H31 H 0.7060(25) 0.7305(21) 0.0804(9) 0.077 Uiso 1 d R
H32 H 0.6769(25) 0.5890(21) 0.0483(9) 0.077 Uiso 1 d R
H33 H 0.5075(25) 0.6990(21) 0.0213(9) 0.077 Uiso 1 d R
C4 C 0.3300(28) 0.7670(19) 0.1559(12) 0.058(5) Uani 1 d .
H41 H 0.4449(28) 0.8292(19) 0.1701(12) 0.088 Uiso 1 d R
H42 H 0.2311(28) 0.8016(19) 0.1166(12) 0.088 Uiso 1 d R
H43 H 0.2525(28) 0.7509(19) 0.1948(12) 0.088 Uiso 1 d R
C5 C 0.6422(26) 0.5676(20) 0.1985(9) 0.051(4) Uani 1 d .
H51 H 0.7473(26) 0.6361(20) 0.2114(9) 0.077 Uiso 1 d R
H52 H 0.5722(26) 0.5461(20) 0.2384(9) 0.077 Uiso 1 d R
H53 H 0.7148(26) 0.4914(20) 0.1840(9) 0.077 Uiso 1 d 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
P Au S 176.0(2)
C2 S Au 101.7(5)
C4 P C3 106.8(9)
C4 P C5 106.3(10)
C3 P C5 102.1(8)
C4 P Au 113.3(6)
C3 P Au 114.4(6)
C5 P Au 113.0(6)
C2 C1 Cl3 112.5(10)
C2 C1 Cl2 107.8(11)
Cl3 C1 Cl2 109.6(8)
C2 C1 Cl1 109.9(10)
Cl3 C1 Cl1 107.2(9)
Cl2 C1 Cl1 110.0(8)
O C2 C1 117.8(13)
O C2 S 127.2(11)
C1 C2 S 114.7(10)
P C3 H31 109.6(6)
P C3 H32 109.6(7)
H31 C3 H32 109.5
P C3 H33 109.0(6)
H31 C3 H33 109.6
H32 C3 H33 109.4
P C4 H41 110.0(6)
P C4 H42 107.4(7)
H41 C4 H42 109.6
P C4 H43 110.9(7)
H41 C4 H43 109.3
H42 C4 H43 109.6
P C5 H51 110.3(6)
P C5 H52 109.1(5)
H51 C5 H52 109.3
P C5 H53 109.3(6)
H51 C5 H53 109.5
H52 C5 H53 109.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au P 2.248(4)
Au S 2.315(4)
Cl1 C1 1.78(2)
Cl2 C1 1.757(15)
Cl3 C1 1.76(2)
S C2 1.714(14)
P C4 1.77(2)
P C3 1.78(2)
P C5 1.79(2)
O C2 1.22(2)
C1 C2 1.56(2)
C3 H31 0.96
C3 H32 0.96
C3 H33 0.96
C4 H41 0.96
C4 H42 0.96
C4 H43 0.96
C5 H51 0.96
C5 H52 0.96
C5 H53 0.96
