#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:22:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180259 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/45/7114506.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_7114506
loop_
_publ_author_name
'Hunks, William J.'
'Jennings, Michael C.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Coordination polymers of gold(i) with dithiolate and diphosphine ligands
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1834
_journal_paper_doi               10.1039/b204992a
_journal_year                    2002
_chemical_formula_sum            'C45 H42 Au2 Cl2 O6 P2 S2'
_chemical_formula_weight         1269.68
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.700(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.0701(12)
_cell_length_b                   8.5562(3)
_cell_length_c                   19.9827(14)
_cell_measurement_temperature    200(2)
_cell_volume                     2645.1(3)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       'phi/omega 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  0.081
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17539
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    5.820
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       needle
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.785
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.950
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_obs          0.0635
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1111P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1919
_refine_ls_wR_factor_obs         0.1667
_reflns_number_observed          3197
_reflns_number_total             5880
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b204992a.txt
_cod_data_source_block           4b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1111P)^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^)+(0.1111P)^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_original_sg_symbol_H-M      P2/n
_cod_database_code               7114506
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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
Au1 Au 0.86664(3) 0.66336(4) 0.85137(2) 0.0540(2) Uani 1 d .
P1 P 0.8794(2) 0.6422(3) 0.96631(14) 0.0484(7) Uani 1 d .
S1 S 0.8557(2) 0.6886(3) 0.7347(2) 0.0623(8) Uani 1 d .
O2 O 0.9641(6) 0.3700(10) 0.7186(4) 0.082(3) Uani 1 d .
O3 O 0.9944(6) 0.1178(10) 0.6397(5) 0.079(2) Uani 1 d .
C32 C 0.7232(7) 0.4769(12) 0.9356(6) 0.058(3) Uani 1 d .
H32A H 0.7240(7) 0.4846(12) 0.8883(6) 0.070 Uiso 1 calc R
C21 C 0.8913(7) 0.8308(10) 1.0110(5) 0.051(3) Uani 1 d .
C2 C 0.9932(8) 0.4922(18) 0.7600(6) 0.074(4) Uani 1 d .
C31 C 0.7881(7) 0.5429(11) 0.9872(6) 0.052(3) Uani 1 d .
C15 C 0.9732(6) 0.5303(11) 1.0135(5) 0.054(3) Uani 1 d .
H15A H 0.9819(6) 0.5170(11) 1.0621(5) 0.065 Uiso 1 calc R
C36 C 0.7836(8) 0.5281(14) 1.0560(6) 0.070(3) Uani 1 d .
H36A H 0.8281(8) 0.5716(14) 1.0926(6) 0.084 Uiso 1 calc R
O1 O 1.0386(7) 0.4717(13) 0.8190(5) 0.113(4) Uani 1 d .
C14 C 1.0097(7) 0.0503(11) 0.5295(6) 0.059(3) Uani 1 d .
C5 C 0.9693(8) 0.0206(13) 0.5833(6) 0.063(3) Uani 1 d .
C26 C 0.9642(8) 0.8689(11) 1.0621(6) 0.060(3) Uani 1 d .
H26A H 1.0092(8) 0.7941(11) 1.0763(6) 0.072 Uiso 1 calc R
C13 C 1.0762(11) 0.1698(15) 0.5394(9) 0.096(5) Uani 1 d .
H13A H 1.0950(11) 0.2273(15) 0.5815(9) 0.116 Uiso 1 calc R
C33 C 0.6569(8) 0.3992(14) 0.9532(7) 0.068(3) Uani 1 d .
H33A H 0.6119(8) 0.3540(14) 0.9175(7) 0.081 Uiso 1 calc R
C1 C 0.9617(9) 0.6393(15) 0.7272(8) 0.082(4) Uani 1 d .
H1A H 0.9599(9) 0.6339(15) 0.6774(8) 0.099 Uiso 1 calc R
H1B H 1.0025(9) 0.7233(15) 0.7487(8) 0.099 Uiso 1 calc R
C3 C 0.9879(11) 0.2141(16) 0.7481(7) 0.089(4) Uani 1 d .
H3A H 1.0516(11) 0.2028(16) 0.7629(7) 0.106 Uiso 1 calc R
H3B H 0.9656(11) 0.1981(16) 0.7891(7) 0.106 Uiso 1 calc R
C24 C 0.9087(10) 1.1195(14) 1.0717(7) 0.080(4) Uani 1 d .
H24A H 0.9135(10) 1.2191(14) 1.0935(7) 0.096 Uiso 1 calc R
C25 C 0.9734(8) 1.0143(13) 1.0933(7) 0.075(3) Uani 1 d .
H25A H 1.0239(8) 1.0399(13) 1.1290(7) 0.090 Uiso 1 calc R
C35 C 0.7158(9) 0.4515(16) 1.0711(7) 0.078(4) Uani 1 d .
H35A H 0.7123(9) 0.4449(16) 1.1177(7) 0.094 Uiso 1 calc R
C7 C 0.8883(11) -0.1955(17) 0.5183(9) 0.100(5) Uani 1 d .
H7A H 0.8495(11) -0.2803(17) 0.5161(9) 0.119 Uiso 1 calc R
C34 C 0.6546(8) 0.3861(16) 1.0194(8) 0.076(4) Uani 1 d .
H34A H 0.6088(8) 0.3296(16) 1.0299(8) 0.092 Uiso 1 calc R
C22 C 0.8280(8) 0.9390(14) 0.9872(7) 0.082(4) Uani 1 d .
H22A H 0.7790(8) 0.9157(14) 0.9497(7) 0.099 Uiso 1 calc R
C6 C 0.9079(9) -0.1035(15) 0.5758(7) 0.075(4) Uani 1 d .
H6A H 0.8804(9) -0.1219(15) 0.6115(7) 0.090 Uiso 1 calc R
C4 C 0.9503(11) 0.0998(17) 0.6946(7) 0.089(4) Uani 1 d .
H4A H 0.8876(11) 0.1187(17) 0.6758(7) 0.106 Uiso 1 calc R
H4B H 0.9589(11) -0.0072(17) 0.7141(7) 0.106 Uiso 1 calc R
C23 C 0.8372(11) 1.0854(15) 1.0197(9) 0.105(5) Uani 1 d .
H23A H 0.7930(11) 1.1616(15) 1.0052(9) 0.126 Uiso 1 calc R
Cl1 Cl 0.7972(3) 1.1774(5) 0.8229(3) 0.1169(14) Uani 1 d .
C40 C 0.7500 1.2909(21) 0.7500 0.094(6) Uani 1 d S
H40A H 0.7053 1.3590(21) 0.7605 0.113 Uiso 0.50 calc PR
H40B H 0.7947 1.3590(21) 0.7395 0.113 Uiso 0.50 calc PR
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'
Au Au -2.0133 8.8022 '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'
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
P1 Au1 S1 178.91(10) . .
C15 P1 C21 104.4(4) . .
C15 P1 C31 103.8(5) . .
C21 P1 C31 106.4(5) . .
C15 P1 Au1 113.8(4) . .
C21 P1 Au1 113.2(4) . .
C31 P1 Au1 114.2(3) . .
C1 S1 Au1 104.4(5) . .
C2 O2 C3 117.0(10) . .
C5 O3 C4 117.2(10) . .
C31 C32 C33 119.2(11) . .
C22 C21 C26 120.4(10) . .
C22 C21 P1 117.3(8) . .
C26 C21 P1 122.0(8) . .
O1 C2 O2 120.2(13) . .
O1 C2 C1 127.4(14) . .
O2 C2 C1 112.4(11) . .
C32 C31 C36 118.0(11) . .
C32 C31 P1 120.7(9) . .
C36 C31 P1 121.3(8) . .
C15 C15 P1 124.5(12) 3_767 .
C35 C36 C31 120.8(11) . .
C5 C14 C14 118.4(12) . 3_756
C5 C14 C13 119.5(11) . .
C14 C14 C13 121.8(14) 3_756 .
O3 C5 C14 114.9(10) . .
O3 C5 C6 125.4(11) . .
C14 C5 C6 119.8(11) . .
C21 C26 C25 121.1(11) . .
C7 C13 C14 115.8(12) 3_756 .
C34 C33 C32 121.5(12) . .
C2 C1 S1 112.9(10) . .
C4 C3 O2 107.8(11) . .
C25 C24 C23 121.2(12) . .
C24 C25 C26 118.4(12) . .
C34 C35 C36 119.4(12) . .
C6 C7 C13 122.6(12) . 3_756
C33 C34 C35 121.0(12) . .
C21 C22 C23 118.1(12) . .
C7 C6 C5 121.1(12) . .
C3 C4 O3 106.9(13) . .
C24 C23 C22 120.6(13) . .
Cl1 C40 Cl1 112.4(11) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.257(3) .
Au1 S1 2.300(3) .
P1 C15 1.820(10) .
P1 C21 1.829(9) .
P1 C31 1.838(11) .
S1 C1 1.799(14) .
O2 C2 1.34(2) .
O2 C3 1.467(14) .
O3 C5 1.371(13) .
O3 C4 1.47(2) .
C32 C31 1.374(14) .
C32 C33 1.38(2) .
C21 C22 1.362(14) .
C21 C26 1.368(14) .
C2 O1 1.221(14) .
C2 C1 1.45(2) .
C31 C36 1.40(2) .
C15 C15 1.25(2) 3_767
C36 C35 1.37(2) .
C14 C5 1.42(2) .
C14 C14 1.42(2) 3_756
C14 C13 1.45(2) .
C5 C6 1.43(2) .
C26 C25 1.382(15) .
C13 C7 1.43(2) 3_756
C33 C34 1.34(2) .
C3 C4 1.45(2) .
C24 C25 1.35(2) .
C24 C23 1.36(2) .
C35 C34 1.34(2) .
C7 C6 1.36(2) .
C7 C13 1.43(2) 3_756
C22 C23 1.40(2) .
Cl1 C40 1.745(11) .
C40 Cl1 1.745(11) 2_656
