#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:37:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178660 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/71/4077144.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_4077144
loop_
_publ_author_name
'Vicente, José'
'Singhal, Anshu R.'
'Jones, Peter G.'
_publ_section_title
;
 New Ylide−, Alkynyl−, and Mixed
 Alkynyl/Ylide−Gold(I) Complexes
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5887
_journal_paper_doi               10.1021/om020753p
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C40 H36 Au2 Cl8 P2'
_chemical_formula_weight         1256.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.100(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3093(8)
_cell_length_b                   18.7357(12)
_cell_length_c                   17.7001(12)
_cell_measurement_reflns_used    6806
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     4261.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker 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      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω- & φ-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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            107684
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    7.484
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         12473
_refine_ls_number_restraints     432
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                9992
_reflns_number_total             12473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020753p.cif
_cod_data_source_block           tabbi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4077144
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.196196(8) 0.295943(6) 0.501732(6) 0.01484(3) Uani 1 1 d U
Au2 Au 0.210939(8) 0.386359(5) 0.355417(6) 0.01485(3) Uani 1 1 d U
P2 P 0.40282(5) 0.29125(4) 0.44524(4) 0.01341(14) Uani 1 1 d U
Cl2 Cl 0.14258(6) 0.49128(4) 0.29720(5) 0.02408(16) Uani 1 1 d U
P1 P 0.20906(6) 0.22010(4) 0.34473(4) 0.01358(14) Uani 1 1 d U
Cl1 Cl 0.10934(6) 0.30760(4) 0.59750(5) 0.02463(16) Uani 1 1 d U
C1 C 0.2652(2) 0.29045(13) 0.40924(16) 0.0139(5) Uani 1 1 d U
C11 C 0.2287(2) 0.13015(14) 0.38451(17) 0.0165(6) Uani 1 1 d DU
C12 C 0.2307(2) 0.07219(15) 0.33495(18) 0.0204(6) Uani 1 1 d DU
H12 H 0.2289 0.0802 0.2816 0.024 Uiso 1 1 calc R
C13 C 0.2353(3) 0.00260(16) 0.3638(2) 0.0257(7) Uani 1 1 d DU
H13 H 0.2368 -0.0366 0.3301 0.031 Uiso 1 1 calc R
C14 C 0.2376(3) -0.00946(16) 0.4416(2) 0.0275(7) Uani 1 1 d DU
H14 H 0.2401 -0.0569 0.4610 0.033 Uiso 1 1 calc R
C15 C 0.2362(2) 0.04755(16) 0.49107(19) 0.0239(7) Uani 1 1 d DU
H15 H 0.2382 0.0392 0.5444 0.029 Uiso 1 1 calc R
C16 C 0.2321(2) 0.11716(15) 0.46271(18) 0.0200(6) Uani 1 1 d DU
H16 H 0.2315 0.1561 0.4969 0.024 Uiso 1 1 calc R
C21 C 0.0682(2) 0.22781(15) 0.31081(16) 0.0158(5) Uani 1 1 d DU
C22 C 0.0087(2) 0.28239(15) 0.33063(17) 0.0188(6) Uani 1 1 d DU
H22 H 0.0415 0.3190 0.3655 0.023 Uiso 1 1 calc R
C23 C -0.0991(2) 0.28347(17) 0.29934(19) 0.0238(7) Uani 1 1 d DU
H23 H -0.1390 0.3211 0.3128 0.029 Uiso 1 1 calc R
C24 C -0.1483(2) 0.23002(17) 0.24882(18) 0.0255(7) Uani 1 1 d DU
H24 H -0.2216 0.2312 0.2274 0.031 Uiso 1 1 calc R
C25 C -0.0899(2) 0.17501(18) 0.22988(19) 0.0259(7) Uani 1 1 d DU
H25 H -0.1234 0.1378 0.1962 0.031 Uiso 1 1 calc R
C26 C 0.0179(2) 0.17390(16) 0.25994(17) 0.0211(6) Uani 1 1 d DU
H26 H 0.0575 0.1364 0.2458 0.025 Uiso 1 1 calc R
C31 C 0.2547(2) 0.22165(14) 0.25702(16) 0.0148(5) Uani 1 1 d DU
C32 C 0.3419(2) 0.18289(14) 0.24941(17) 0.0183(6) Uani 1 1 d DU
H32 H 0.3748 0.1501 0.2891 0.022 Uiso 1 1 calc R
C33 C 0.3800(3) 0.19219(16) 0.18463(19) 0.0242(7) Uani 1 1 d DU
H33 H 0.4396 0.1663 0.1802 0.029 Uiso 1 1 calc R
C34 C 0.3314(3) 0.23954(17) 0.12580(19) 0.0261(7) Uani 1 1 d DU
H34 H 0.3574 0.2453 0.0810 0.031 Uiso 1 1 calc R
C35 C 0.2455(3) 0.27811(16) 0.13216(18) 0.0239(7) Uani 1 1 d DU
H35 H 0.2129 0.3106 0.0921 0.029 Uiso 1 1 calc R
C36 C 0.2070(2) 0.26913(15) 0.19759(17) 0.0186(6) Uani 1 1 d DU
H36 H 0.1478 0.2955 0.2018 0.022 Uiso 1 1 calc R
C41 C 0.4747(2) 0.30238(14) 0.37119(17) 0.0168(6) Uani 1 1 d DU
C42 C 0.5736(2) 0.27194(16) 0.38033(19) 0.0219(6) Uani 1 1 d DU
H42 H 0.6037 0.2441 0.4254 0.026 Uiso 1 1 calc R
C43 C 0.6274(2) 0.28214(17) 0.3243(2) 0.0258(7) Uani 1 1 d DU
H43 H 0.6932 0.2600 0.3303 0.031 Uiso 1 1 calc R
C44 C 0.5863(3) 0.32428(17) 0.2593(2) 0.0278(7) Uani 1 1 d DU
H44 H 0.6236 0.3310 0.2208 0.033 Uiso 1 1 calc R
C45 C 0.4901(2) 0.35666(16) 0.25084(19) 0.0232(6) Uani 1 1 d DU
H45 H 0.4622 0.3866 0.2071 0.028 Uiso 1 1 calc R
C46 C 0.4349(2) 0.34539(14) 0.30604(17) 0.0178(6) Uani 1 1 d DU
H46 H 0.3688 0.3673 0.2994 0.021 Uiso 1 1 calc R
C51 C 0.4493(2) 0.21033(14) 0.49997(17) 0.0156(5) Uani 1 1 d DU
C52 C 0.4859(2) 0.15156(14) 0.46649(17) 0.0183(6) Uani 1 1 d DU
H52 H 0.4893 0.1533 0.4136 0.022 Uiso 1 1 calc R
C53 C 0.5172(2) 0.09095(15) 0.51065(19) 0.0213(6) Uani 1 1 d DU
H53 H 0.5440 0.0516 0.4882 0.026 Uiso 1 1 calc R
C54 C 0.5101(2) 0.08668(16) 0.58689(19) 0.0244(7) Uani 1 1 d DU
H54 H 0.5326 0.0448 0.6169 0.029 Uiso 1 1 calc R
C55 C 0.4699(2) 0.14399(16) 0.61978(18) 0.0222(6) Uani 1 1 d DU
H55 H 0.4621 0.1406 0.6715 0.027 Uiso 1 1 calc R
C56 C 0.4412(2) 0.20585(15) 0.57675(17) 0.0184(6) Uani 1 1 d DU
H56 H 0.4158 0.2455 0.5997 0.022 Uiso 1 1 calc R
C61 C 0.4508(2) 0.36305(14) 0.51342(16) 0.0154(5) Uani 1 1 d DU
C62 C 0.3908(2) 0.41868(15) 0.53101(17) 0.0192(6) Uani 1 1 d DU
H62 H 0.3179 0.4197 0.5079 0.023 Uiso 1 1 calc R
C63 C 0.4376(3) 0.47270(15) 0.58236(18) 0.0234(6) Uani 1 1 d DU
H63 H 0.3965 0.5103 0.5944 0.028 Uiso 1 1 calc R
C64 C 0.5437(2) 0.47161(15) 0.61581(18) 0.0238(7) Uani 1 1 d DU
H64 H 0.5753 0.5085 0.6507 0.029 Uiso 1 1 calc R
C65 C 0.6047(2) 0.41643(15) 0.59846(18) 0.0227(6) Uani 1 1 d DU
H65 H 0.6777 0.4158 0.6214 0.027 Uiso 1 1 calc R
C66 C 0.5583(2) 0.36288(15) 0.54787(17) 0.0190(6) Uani 1 1 d DU
H66 H 0.5998 0.3253 0.5362 0.023 Uiso 1 1 calc R
C97 C 0.4742(4) 0.3487(3) -0.0228(3) 0.0588(13) Uani 1 1 d U
H97A H 0.5086 0.3632 -0.0637 0.071 Uiso 1 1 calc R
H97B H 0.4972 0.2996 -0.0062 0.071 Uiso 1 1 calc R
Cl3 Cl 0.51399(9) 0.40633(7) 0.05750(7) 0.0557(3) Uani 1 1 d U
Cl4 Cl 0.34028(10) 0.34883(7) -0.06237(7) 0.0658(4) Uani 1 1 d U
C98 C 0.1319(3) 0.4658(2) 0.7378(2) 0.0432(10) Uani 1 1 d U
H98A H 0.1440 0.4295 0.7004 0.052 Uiso 1 1 calc R
H98B H 0.0697 0.4938 0.7112 0.052 Uiso 1 1 calc R
Cl5 Cl 0.10832(9) 0.42250(6) 0.81989(7) 0.0547(3) Uani 1 1 d U
Cl6 Cl 0.23955(11) 0.52246(8) 0.76406(9) 0.0807(4) Uani 1 1 d U
C99 C 0.1263(3) 0.56655(19) 0.4838(2) 0.0383(9) Uani 1 1 d U
H99A H 0.0547 0.5855 0.4739 0.046 Uiso 1 1 calc R
H99B H 0.1434 0.5619 0.4328 0.046 Uiso 1 1 calc R
Cl7 Cl 0.13252(8) 0.48242(5) 0.52807(7) 0.0452(2) Uani 1 1 d U
Cl8 Cl 0.21408(9) 0.62654(6) 0.54405(7) 0.0515(3) Uani 1 1 d U
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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
C1 Au1 Cl1 175.29(8) y
C1 Au1 Au2 40.73(7) y
Cl1 Au1 Au2 135.08(2) y
C1 Au2 Cl2 176.96(8) y
C1 Au2 Au1 40.83(8) y
Cl2 Au2 Au1 136.82(2) y
C1 P2 C61 113.42(13) y
C1 P2 C51 111.09(13) y
C61 P2 C51 104.64(13) y
C1 P2 C41 115.35(13) y
C61 P2 C41 103.55(13) y
C51 P2 C41 107.97(13) y
C1 P1 C31 111.16(13) y
C1 P1 C11 116.40(13) y
C31 P1 C11 107.49(13) y
C1 P1 C21 112.20(13) y
C31 P1 C21 105.25(13) y
C11 P1 C21 103.50(13) y
P1 C1 P2 117.30(15) y
P1 C1 Au2 108.06(13) y
P2 C1 Au2 111.14(13) y
P1 C1 Au1 110.20(13) y
P2 C1 Au1 110.07(14) y
Au2 C1 Au1 98.44(11) y
C16 C11 C12 119.0(3) ?
C16 C11 P1 120.7(2) ?
C12 C11 P1 120.0(2) ?
C13 C12 C11 120.1(3) ?
C14 C13 C12 120.2(3) ?
C15 C14 C13 120.1(3) ?
C14 C15 C16 120.0(3) ?
C15 C16 C11 120.6(3) ?
C22 C21 C26 118.9(3) ?
C22 C21 P1 125.4(2) ?
C26 C21 P1 115.7(2) ?
C23 C22 C21 120.2(3) ?
C24 C23 C22 120.6(3) ?
C25 C24 C23 119.5(3) ?
C24 C25 C26 120.4(3) ?
C25 C26 C21 120.4(3) ?
C36 C31 C32 118.8(3) ?
C36 C31 P1 117.9(2) ?
C32 C31 P1 123.0(2) ?
C33 C32 C31 120.4(3) ?
C32 C33 C34 120.1(3) ?
C35 C34 C33 120.4(3) ?
C34 C35 C36 119.7(3) ?
C35 C36 C31 120.6(3) ?
C46 C41 C42 118.2(3) ?
C46 C41 P2 120.2(2) ?
C42 C41 P2 121.5(2) ?
C43 C42 C41 120.5(3) ?
C42 C43 C44 120.7(3) ?
C43 C44 C45 119.4(3) ?
C46 C45 C44 120.1(3) ?
C45 C46 C41 121.0(3) ?
C56 C51 C52 119.4(3) ?
C56 C51 P2 117.9(2) ?
C52 C51 P2 122.6(2) ?
C53 C52 C51 119.7(3) ?
C54 C53 C52 121.0(3) ?
C53 C54 C55 119.7(3) ?
C56 C55 C54 119.7(3) ?
C55 C56 C51 120.4(3) ?
C62 C61 C66 118.9(3) ?
C62 C61 P2 125.5(2) ?
C66 C61 P2 115.6(2) ?
C63 C62 C61 120.2(3) ?
C64 C63 C62 120.1(3) ?
C63 C64 C65 120.3(3) ?
C66 C65 C64 119.5(3) ?
C65 C66 C61 121.0(3) ?
Cl4 C97 Cl3 112.8(2) ?
Cl6 C98 Cl5 111.7(2) ?
Cl7 C99 Cl8 110.8(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C1 2.078(3) y
Au1 Cl1 2.2974(8) y
Au1 Au2 3.1432(2) y
Au2 C1 2.074(3) y
Au2 Cl2 2.2946(7) y
P2 C1 1.776(3) y
P2 C61 1.809(3) y
P2 C51 1.819(3) y
P2 C41 1.825(3) y
P1 C1 1.776(3) y
P1 C31 1.809(3) y
P1 C11 1.819(3) y
P1 C21 1.819(3) y
C11 C16 1.395(4) ?
C11 C12 1.401(4) ?
C12 C13 1.396(4) ?
C13 C14 1.388(4) ?
C14 C15 1.384(4) ?
C15 C16 1.393(4) ?
C21 C22 1.393(4) ?
C21 C26 1.402(4) ?
C22 C23 1.397(4) ?
C23 C24 1.388(4) ?
C24 C25 1.384(4) ?
C25 C26 1.394(4) ?
C31 C36 1.397(4) ?
C31 C32 1.405(4) ?
C32 C33 1.380(4) ?
C33 C34 1.393(4) ?
C34 C35 1.381(4) ?
C35 C36 1.393(4) ?
C41 C46 1.393(4) ?
C41 C42 1.405(4) ?
C42 C43 1.379(4) ?
C43 C44 1.385(4) ?
C44 C45 1.389(4) ?
C45 C46 1.383(4) ?
C51 C56 1.394(4) ?
C51 C52 1.397(4) ?
C52 C53 1.380(4) ?
C53 C54 1.379(4) ?
C54 C55 1.393(4) ?
C55 C56 1.385(4) ?
C61 C62 1.396(4) ?
C61 C66 1.402(4) ?
C62 C63 1.394(4) ?
C63 C64 1.382(4) ?
C64 C65 1.397(4) ?
C65 C66 1.379(4) ?
C97 Cl4 1.737(5) ?
C97 Cl3 1.753(5) ?
C98 Cl6 1.747(4) ?
C98 Cl5 1.762(4) ?
C99 Cl7 1.753(4) ?
C99 Cl8 1.765(4) ?
