#------------------------------------------------------------------------------
#$Date: 2017-06-08 04:09:39 +0300 (Thu, 08 Jun 2017) $
#$Revision: 197631 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/02/7120235.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_7120235
loop_
_publ_author_name
'Gimeno, M. Concepcion'
'Blanco, M. Carmen'
'Laguna, Antonio'
'Naumov, Pance'
'CAMARA, JESSICA'
_publ_section_title
;
 An Stable gold(I)-enyne species obtained by alkyne carboauration in a
 complex rearrangement
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03713A
_journal_year                    2017
_chemical_formula_sum            'C90 H70 Au4 Cl4 P4'
_chemical_formula_weight         2205.01
_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-97
_audit_update_record
;
2017-03-20 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                102.046(5)
_cell_angle_beta                 104.468(6)
_cell_angle_gamma                111.469(6)
_cell_formula_units_Z            1
_cell_length_a                   11.9864(9)
_cell_length_b                   13.8514(7)
_cell_length_c                   14.9652(9)
_cell_measurement_reflns_used    9273
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7759
_cell_measurement_theta_min      4.2148
_cell_volume                     2111.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω rotations'
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25992
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         4.35
_exptl_absorpt_coefficient_mu    7.173
_exptl_absorpt_correction_T_max  0.3280
_exptl_absorpt_correction_T_min  0.1615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.771
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7819
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0592P)²+15.2788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                6759
_reflns_number_total             7819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc03713a2.cif
_cod_data_source_block           c329
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2111.1(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7120235
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au -0.04542(2) 0.40182(2) 0.52107(2) 0.02524(10) Uani 1 1 d .
Au2 Au 0.11081(3) 0.10609(2) 0.37581(2) 0.03561(11) Uani 1 1 d .
P1 P -0.14646(17) 0.47991(16) 0.60176(14) 0.0252(4) Uani 1 1 d .
P2 P 0.04747(19) 0.20897(15) 0.47211(15) 0.0283(4) Uani 1 1 d .
C1 C -0.3074(7) 0.3851(6) 0.5852(6) 0.0301(16) Uani 1 1 d U
C2 C -0.3720(7) 0.2903(6) 0.5032(6) 0.0332(16) Uani 1 1 d U
H2 H -0.3309 0.2759 0.4589 0.040 Uiso 1 1 calc R
C3 C -0.4975(8) 0.2165(7) 0.4864(7) 0.0425(19) Uani 1 1 d U
H3 H -0.5430 0.1526 0.4297 0.051 Uiso 1 1 calc R
C4 C -0.5546(8) 0.2364(7) 0.5517(7) 0.047(2) Uani 1 1 d U
H4 H -0.6394 0.1851 0.5405 0.056 Uiso 1 1 calc R
C5 C -0.4917(8) 0.3296(7) 0.6339(7) 0.0428(19) Uani 1 1 d U
H5 H -0.5333 0.3432 0.6780 0.051 Uiso 1 1 calc R
C6 C -0.3669(8) 0.4032(7) 0.6512(7) 0.0394(18) Uani 1 1 d U
H6 H -0.3219 0.4664 0.7085 0.047 Uiso 1 1 calc R
C11 C -0.0618(7) 0.5276(8) 0.7332(6) 0.0383(18) Uani 1 1 d U
C12 C -0.0105(8) 0.6363(9) 0.7917(6) 0.050(2) Uani 1 1 d U
H12 H -0.0216 0.6898 0.7646 0.059 Uiso 1 1 calc R
C13 C 0.0581(10) 0.6659(11) 0.8917(7) 0.070(3) Uani 1 1 d U
H13 H 0.0932 0.7403 0.9324 0.084 Uiso 1 1 calc R
C14 C 0.0755(11) 0.5902(14) 0.9319(8) 0.082(4) Uani 1 1 d U
H14 H 0.1242 0.6119 0.9994 0.098 Uiso 1 1 calc R
C15 C 0.0238(11) 0.4865(13) 0.8753(8) 0.073(3) Uani 1 1 d U
H15 H 0.0333 0.4334 0.9038 0.088 Uiso 1 1 calc R
C16 C -0.0455(9) 0.4518(10) 0.7739(7) 0.056(2) Uani 1 1 d U
H16 H -0.0802 0.3770 0.7345 0.067 Uiso 1 1 calc R
C17 C 0.0664(7) 0.3424(6) 0.4628(6) 0.0284(15) Uani 1 1 d U
C18 C 0.1470(7) 0.3952(6) 0.4231(5) 0.0265(15) Uani 1 1 d U
C19 C 0.2351(8) 0.3634(6) 0.3905(6) 0.0325(16) Uani 1 1 d U
C20 C 0.3152(7) 0.3512(6) 0.3606(6) 0.0320(16) Uani 1 1 d U
C21 C 0.4135(7) 0.3401(6) 0.3283(6) 0.0309(16) Uani 1 1 d U
C22 C 0.5346(7) 0.4298(7) 0.3636(6) 0.0340(17) Uani 1 1 d U
H22 H 0.5506 0.4969 0.4090 0.041 Uiso 1 1 calc R
C23 C 0.6319(7) 0.4216(7) 0.3325(6) 0.0371(17) Uani 1 1 d U
H23 H 0.7135 0.4836 0.3569 0.045 Uiso 1 1 calc R
C24 C 0.6126(8) 0.3257(7) 0.2672(6) 0.0370(18) Uani 1 1 d U
C25 C 0.4903(8) 0.2360(7) 0.2309(7) 0.0416(19) Uani 1 1 d U
H25 H 0.4745 0.1695 0.1846 0.050 Uiso 1 1 calc R
C26 C 0.3923(8) 0.2426(7) 0.2614(6) 0.0398(19) Uani 1 1 d U
H26 H 0.3106 0.1807 0.2366 0.048 Uiso 1 1 calc R
C27 C 0.7203(9) 0.3180(9) 0.2361(7) 0.050(2) Uani 1 1 d U
H27A H 0.7472 0.3715 0.2028 0.076 Uiso 1 1 calc R
H27B H 0.6905 0.2436 0.1914 0.076 Uiso 1 1 calc R
H27C H 0.7931 0.3339 0.2939 0.076 Uiso 1 1 calc R
C31 C -0.1244(7) 0.1375(6) 0.4468(6) 0.0345(17) Uani 1 1 d U
C32 C -0.2058(9) 0.1136(7) 0.3526(8) 0.051(2) Uani 1 1 d U
H32 H -0.1717 0.1347 0.3051 0.061 Uiso 1 1 calc R
C33 C -0.3387(9) 0.0580(8) 0.3285(9) 0.060(3) Uani 1 1 d U
H33 H -0.3953 0.0423 0.2646 0.073 Uiso 1 1 calc R
C34 C -0.3869(10) 0.0263(8) 0.3967(10) 0.067(3) Uani 1 1 d U
H34 H -0.4770 -0.0129 0.3797 0.080 Uiso 1 1 calc R
C35 C -0.3059(9) 0.0508(8) 0.4891(9) 0.055(2) Uani 1 1 d U
H35 H -0.3406 0.0279 0.5357 0.066 Uiso 1 1 calc R
C36 C -0.1747(8) 0.1082(6) 0.5162(7) 0.0413(19) Uani 1 1 d U
H36 H -0.1197 0.1274 0.5815 0.050 Uiso 1 1 calc R
C41 C 0.1233(7) 0.2297(6) 0.6001(6) 0.0309(16) Uani 1 1 d U
C42 C 0.1645(8) 0.1545(7) 0.6241(7) 0.0380(18) Uani 1 1 d U
H42 H 0.1547 0.0944 0.5734 0.046 Uiso 1 1 calc R
C43 C 0.2196(10) 0.1652(8) 0.7202(7) 0.052(2) Uani 1 1 d U
H43 H 0.2454 0.1115 0.7356 0.063 Uiso 1 1 calc R
C44 C 0.2371(13) 0.2519(11) 0.7928(8) 0.072(3) Uani 1 1 d U
H44 H 0.2779 0.2599 0.8588 0.087 Uiso 1 1 calc R
C45 C 0.1975(14) 0.3281(10) 0.7732(8) 0.076(4) Uani 1 1 d U
H45 H 0.2087 0.3879 0.8249 0.091 Uiso 1 1 calc R
C46 C 0.1405(10) 0.3168(8) 0.6765(7) 0.052(2) Uani 1 1 d U
H46 H 0.1126 0.3696 0.6622 0.062 Uiso 1 1 calc R
C47 C 0.1668(9) 0.0080(7) 0.2923(7) 0.042(2) Uani 1 1 d U
C48 C 0.2073(10) -0.0426(8) 0.2504(7) 0.048(2) Uani 1 1 d U
C51 C 0.2632(9) -0.0982(7) 0.1977(7) 0.047(2) Uani 1 1 d U
C52 C 0.2942(9) -0.0699(8) 0.1203(7) 0.048(2) Uani 1 1 d U
H52 H 0.2736 -0.0161 0.0998 0.057 Uiso 1 1 calc R
C53 C 0.3551(10) -0.1194(9) 0.0723(7) 0.056(2) Uani 1 1 d U
H53 H 0.3779 -0.0969 0.0210 0.067 Uiso 1 1 calc R
C54 C 0.3829(11) -0.2002(10) 0.0974(7) 0.061(3) Uani 1 1 d U
C55 C 0.3516(12) -0.2273(10) 0.1741(8) 0.068(3) Uani 1 1 d U
H55 H 0.3737 -0.2807 0.1941 0.082 Uiso 1 1 calc R
C56 C 0.2887(10) -0.1812(7) 0.2250(6) 0.046(2) Uani 1 1 d U
H56 H 0.2647 -0.2052 0.2753 0.055 Uiso 1 1 calc R
C57 C 0.4432(14) -0.2546(13) 0.0442(9) 0.088(4) Uani 1 1 d U
H57A H 0.3805 -0.3305 0.0048 0.133 Uiso 1 1 calc R
H57B H 0.5166 -0.2547 0.0911 0.133 Uiso 1 1 calc R
H57C H 0.4727 -0.2148 0.0013 0.133 Uiso 1 1 calc R
Cl1 Cl 0.7364(7) 0.5624(8) 0.9226(4) 0.104(3) Uani 0.50 1 d P
Cl2 Cl 0.4600(9) 0.4792(8) 0.8674(6) 0.048(2) Uani 0.25 1 d P
Cl3 Cl 0.5289(13) 0.5296(11) 0.9629(10) 0.085(4) Uani 0.25 1 d P
C64 C 0.602(2) 0.574(2) 0.8937(16) 0.073(8) Uani 0.50 1 d P
Cl4 Cl 0.2251(10) 0.0215(11) 0.9070(7) 0.145(5) Uani 0.50 1 d P
C65 C 0.0838(18) 0.0279(15) 0.8936(12) 0.051(5) Uani 0.50 1 d P
Cl5 Cl -0.0007(12) -0.1035(7) 0.8897(7) 0.080(3) Uani 0.30 1 d P
Cl6 Cl 0.1331(14) 0.1394(8) 1.0045(7) 0.059(4) Uani 0.20 1 d P
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'
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
C17 Au1 P1 173.1(2) . .
C17 Au1 Au1 93.9(2) . 2_566
P1 Au1 Au1 84.87(5) . 2_566
C47 Au2 P2 177.3(2) . .
C1 P1 C11 103.6(3) . .
C1 P1 C18 110.0(3) . 2_566
C11 P1 C18 103.7(4) . 2_566
C1 P1 Au1 114.1(3) . .
C11 P1 Au1 110.1(3) . .
C18 P1 Au1 114.3(2) 2_566 .
C41 P2 C17 107.2(4) . .
C41 P2 C31 104.8(4) . .
C17 P2 C31 102.2(3) . .
C41 P2 Au2 110.8(3) . .
C17 P2 Au2 119.5(3) . .
C31 P2 Au2 111.0(3) . .
C6 C1 C2 119.6(7) . .
C6 C1 P1 122.5(6) . .
C2 C1 P1 117.9(6) . .
C1 C2 C3 119.7(8) . .
C4 C3 C2 119.8(9) . .
C3 C4 C5 121.3(8) . .
C4 C5 C6 119.2(8) . .
C5 C6 C1 120.3(9) . .
C16 C11 C12 119.6(9) . .
C16 C11 P1 117.3(8) . .
C12 C11 P1 123.0(7) . .
C11 C12 C13 118.8(11) . .
C14 C13 C12 121.4(12) . .
C15 C14 C13 119.0(10) . .
C14 C15 C16 122.1(12) . .
C11 C16 C15 119.1(11) . .
C18 C17 P2 121.3(6) . .
C18 C17 Au1 124.9(6) . .
P2 C17 Au1 113.8(4) . .
C17 C18 C19 127.2(7) . .
C17 C18 P1 120.0(6) . 2_566
C19 C18 P1 112.6(5) . 2_566
C20 C19 C18 170.4(8) . .
C19 C20 C21 177.9(9) . .
C26 C21 C22 118.7(7) . .
C26 C21 C20 122.1(7) . .
C22 C21 C20 119.2(7) . .
C23 C22 C21 120.4(8) . .
C24 C23 C22 121.5(7) . .
C23 C24 C25 118.1(7) . .
C23 C24 C27 120.5(8) . .
C25 C24 C27 121.4(8) . .
C26 C25 C24 121.2(8) . .
C25 C26 C21 120.1(8) . .
C36 C31 C32 120.1(8) . .
C36 C31 P2 123.3(7) . .
C32 C31 P2 116.6(7) . .
C31 C32 C33 119.2(10) . .
C34 C33 C32 120.0(10) . .
C35 C34 C33 120.1(9) . .
C34 C35 C36 121.4(10) . .
C35 C36 C31 119.0(10) . .
C42 C41 C46 117.5(8) . .
C42 C41 P2 118.9(6) . .
C46 C41 P2 123.6(6) . .
C43 C42 C41 121.1(8) . .
C44 C43 C42 119.9(9) . .
C43 C44 C45 121.4(10) . .
C44 C45 C46 118.7(10) . .
C45 C46 C41 121.4(9) . .
C48 C47 Au2 175.0(9) . .
C47 C48 C51 176.0(10) . .
C52 C51 C56 119.4(9) . .
C52 C51 C48 120.6(9) . .
C56 C51 C48 120.0(9) . .
C51 C52 C53 120.9(10) . .
C54 C53 C52 121.5(10) . .
C53 C54 C55 117.0(10) . .
C53 C54 C57 121.1(11) . .
C55 C54 C57 121.9(11) . .
C54 C55 C56 124.3(10) . .
C51 C56 C55 116.9(9) . .
Cl3 Cl2 C64 64.9(10) . .
Cl2 Cl3 C64 66.0(12) . .
Cl2 Cl3 Cl3 116.1(13) . 2_667
C64 Cl3 Cl3 168.4(19) . 2_667
Cl3 C64 Cl2 49.1(8) . .
Cl3 C64 Cl1 107.6(13) . .
Cl2 C64 Cl1 126.9(18) . .
Cl4 C65 Cl5 96.4(13) . .
Cl4 C65 Cl6 99.6(11) . .
Cl5 C65 Cl6 118.3(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C17 2.080(7) .
Au1 P1 2.2890(18) .
Au1 Au1 2.8058(5) 2_566
Au2 C47 2.059(9) .
Au2 P2 2.2728(19) .
P1 C1 1.811(7) .
P1 C11 1.818(8) .
P1 C18 1.845(8) 2_566
P2 C41 1.813(8) .
P2 C17 1.818(8) .
P2 C31 1.824(8) .
C1 C6 1.388(11) .
C1 C2 1.392(11) .
C2 C3 1.397(11) .
C3 C4 1.364(13) .
C4 C5 1.382(13) .
C5 C6 1.386(12) .
C11 C16 1.367(14) .
C11 C12 1.383(13) .
C12 C13 1.402(13) .
C13 C14 1.37(2) .
C14 C15 1.321(19) .
C15 C16 1.414(15) .
C17 C18 1.331(10) .
C18 C19 1.434(11) .
C18 P1 1.845(8) 2_566
C19 C20 1.205(11) .
C20 C21 1.425(10) .
C21 C26 1.395(11) .
C21 C22 1.398(11) .
C22 C23 1.391(11) .
C23 C24 1.376(12) .
C24 C25 1.405(12) .
C24 C27 1.508(11) .
C25 C26 1.389(11) .
C31 C36 1.385(12) .
C31 C32 1.390(13) .
C32 C33 1.400(13) .
C33 C34 1.366(17) .
C34 C35 1.365(17) .
C35 C36 1.379(12) .
C41 C42 1.379(11) .
C41 C46 1.389(12) .
C42 C43 1.376(13) .
C43 C44 1.350(15) .
C44 C45 1.362(15) .
C45 C46 1.384(14) .
C47 C48 1.156(12) .
C48 C51 1.432(13) .
C51 C52 1.391(13) .
C51 C56 1.405(13) .
C52 C53 1.394(13) .
C53 C54 1.374(15) .
C54 C55 1.376(16) .
C54 C57 1.469(15) .
C55 C56 1.412(15) .
Cl1 C64 1.63(2) .
Cl2 Cl3 1.335(16) .
Cl2 C64 1.61(2) .
Cl3 C64 1.60(2) .
Cl3 Cl3 1.65(3) 2_667
Cl4 C65 1.69(2) .
C65 Cl5 1.71(2) .
C65 Cl6 1.81(2) .
