#------------------------------------------------------------------------------
#$Date: 2016-08-07 10:51:24 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/88/7118882.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_7118882
loop_
_publ_author_name
'O'Connor, Alice E'
'Mirzadeh, Nedaossadat'
'Bhargava, Suresh K.'
'Easun, Timothy L.'
'Schröder, Martin'
'Blake, Alexander J.'
_publ_section_title
;
 Aurophilicity under pressure: a combined crystallographic and in situ
 spectroscopic study.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6769
_journal_page_last               6772
_journal_paper_doi               10.1039/c6cc00923a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         '0.5(C60 H48 Au4 Cl4 P4)'
_chemical_formula_sum            'C30 H24 Au2 Cl2 P2'
_chemical_formula_weight         911.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-19
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2015-10-06 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.192(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3552(4)
_cell_length_b                   12.6807(5)
_cell_length_c                   10.8457(5)
_cell_measurement_reflns_used    4176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4250
_cell_measurement_theta_min      2.0370
_cell_volume                     2180.70(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_detector_type            'Agilent Diffraction Eos detector'
_diffrn_measured_fraction_theta_full 0.456
_diffrn_measured_fraction_theta_max 0.421
_diffrn_measurement_details
;
  1 omega    5.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870    0.0000  150.0000 65

  2 omega   -4.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -53.0000   17.0000 61

  3 omega  -49.00  -18.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  134.0000  123.0000 31

  4 omega  -29.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   39.0000  -12.0000 55

  5 omega  -25.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   13.0000   -3.0000 58

  6 omega   14.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4874  -97.0000 -143.0000 60

  7 omega  -28.00    4.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 32

  8 omega  -57.00    4.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   53.0000  -17.0000 61

  9 omega  -12.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -81.0000   29.0000 27

 10 omega   -6.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000   35.0000 32

 11 omega  -22.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -53.0000   17.0000 35

 12 omega   -6.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -97.0000 -143.0000 33

 13 omega  -20.00   11.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   81.0000  151.0000 31

 14 omega   -5.00   63.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -37.0000 -180.0000 68

 15 omega  -29.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   97.0000  -35.0000 32

 16 omega   16.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870 -114.0000   44.0000 54

 17 omega  -52.00   17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   39.0000  167.0000 69

 18 omega  -25.00   29.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000   12.0000 54

 19 omega  -28.00   28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -39.0000 -167.0000 56

 20 omega    4.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500 -114.0000   44.0000 33
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0146432000
_diffrn_orient_matrix_UB_12      0.0341336000
_diffrn_orient_matrix_UB_13      0.0418289000
_diffrn_orient_matrix_UB_21      0.0150288000
_diffrn_orient_matrix_UB_22      -0.0357095000
_diffrn_orient_matrix_UB_23      0.0508123000
_diffrn_orient_matrix_UB_31      0.0394970000
_diffrn_orient_matrix_UB_32      0.0262228000
_diffrn_orient_matrix_UB_33      0.0148561000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.456
_diffrn_reflns_Laue_measured_fraction_max 0.421
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8477
_diffrn_reflns_point_group_measured_fraction_full 0.456
_diffrn_reflns_point_group_measured_fraction_max 0.421
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.746
_diffrn_reflns_theta_min         2.056
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_exptl_absorpt_coefficient_mu    13.855
_exptl_absorpt_correction_T_max  0.4306
_exptl_absorpt_correction_T_min  0.3880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0598 before and 0.0538 after correction. 
The Ratio of minimum to maximum transmission is 0.9011. 
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.776
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1085
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0262P)²+6.3631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                966
_reflns_number_total             1085
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc00923a2.cif
_cod_data_source_block           51-8kbar
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118875--7118888.cif.
;
_cod_database_code               7118882
_chemical_oxdiff_formula         C30H24Au2Cl2P2
_chemical_oxdiff_usercomment
'digold-dichloride-PTM MeOH/EtOH-starting pressure 51'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 44.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C10-C9 = C9-C8 = C8-C7 = C12-C7 = C12-C11 = C11-C10
 1.39 with sigma of 0.02
 C14-C13 = C15-C13
 1.39 with sigma of 0.02
 C15-C13 = C14-C13 = C15_$1-C14
 1.39 with sigma of 0.02
 C14-C13 = C15-C13 = C15_$1-C14
 1.39 with sigma of 0.01
 C8-C7 \\sim C9-C8 \\sim C10-C9 \\sim C11-C10 \\sim C12-C7 \\sim C12-C11
 with sigma of 0.02
 C2-C1 \\sim C3-C2 \\sim C3-C4 \\sim C5-C4 \\sim C6-C5 \\sim C1-C6
 with sigma of 0.02
 C15-C13 \\sim C14-C13
 with sigma of 0.02
 C15-C14_$1 \\sim C14_$1-C13_$1
 with sigma of 0.02
 C15-C13 \\sim C14-C13
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C14(H14), C2(H2), C6(H6), C12(H12), C10(H10), C4(H4),
 C8(H8), C3(H3), C5(H5), C11(H11)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Au1 Au 0.44348(2) 0.26565(2) 0.35721(3) 0.02346(13) Uani 1 1 d . U
Cl1 Cl 0.54936(12) 0.16514(16) 0.4731(2) 0.0350(6) Uani 1 1 d . U
P1 P 0.33837(11) 0.36646(15) 0.25360(19) 0.0200(5) Uani 1 1 d . U
C15 C 0.2838(4) 0.1956(5) 0.1094(7) 0.023(2) Uani 1 1 d D U
H15 H 0.3067 0.1591 0.1842 0.028 Uiso 1 1 calc R .
C9 C 0.3807(4) 0.6801(6) 0.2328(7) 0.0244(17) Uani 1 1 d D U
H9 H 0.3664 0.7424 0.2677 0.029 Uiso 1 1 calc R .
C13 C 0.2897(4) 0.3039(5) 0.1079(6) 0.0189(16) Uani 1 1 d D U
C14 C 0.2554(4) 0.3594(5) -0.0019(6) 0.0208(18) Uani 1 1 d D U
H14 H 0.2587 0.4326 -0.0033 0.025 Uiso 1 1 calc R .
C1 C 0.2504(4) 0.3953(5) 0.3198(7) 0.0209(15) Uani 1 1 d D U
C2 C 0.2472(4) 0.3652(5) 0.4400(7) 0.0217(16) Uani 1 1 d D U
H2 H 0.2928 0.3300 0.4917 0.026 Uiso 1 1 calc R .
C6 C 0.1802(4) 0.4458(5) 0.2411(7) 0.0226(17) Uani 1 1 d D U
H6 H 0.1813 0.4652 0.1588 0.027 Uiso 1 1 calc R .
C7 C 0.3715(4) 0.4928(6) 0.2094(7) 0.0214(16) Uani 1 1 d D U
C12 C 0.4205(4) 0.4956(6) 0.1243(7) 0.0232(17) Uani 1 1 d D U
H12 H 0.4324 0.4336 0.0863 0.028 Uiso 1 1 calc R .
C10 C 0.4310(4) 0.6816(6) 0.1494(7) 0.0263(18) Uani 1 1 d D U
H10 H 0.4517 0.7459 0.1288 0.032 Uiso 1 1 calc R .
C4 C 0.1099(5) 0.4361(6) 0.4079(8) 0.0309(19) Uani 1 1 d D U
H4 H 0.0627 0.4500 0.4387 0.037 Uiso 1 1 calc R .
C8 C 0.3513(4) 0.5841(5) 0.2642(7) 0.0238(18) Uani 1 1 d D U
H8 H 0.3179 0.5811 0.3222 0.029 Uiso 1 1 calc R .
C3 C 0.1782(4) 0.3861(5) 0.4843(7) 0.0277(18) Uani 1 1 d D U
H3 H 0.1771 0.3665 0.5665 0.033 Uiso 1 1 calc R .
C5 C 0.1106(4) 0.4663(6) 0.2851(8) 0.0285(19) Uani 1 1 d D U
H5 H 0.0642 0.5001 0.2335 0.034 Uiso 1 1 calc R .
C11 C 0.4523(4) 0.5901(6) 0.0946(7) 0.0276(19) Uani 1 1 d D U
H11 H 0.4873 0.5925 0.0388 0.033 Uiso 1 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'
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'
P P 0.1023 0.0942 '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
Cl1 Au1 Au1 84.67(7) . 2_655
P1 Au1 Au1 98.13(6) . 2_655
P1 Au1 Cl1 176.93(9) . .
C13 P1 Au1 108.5(2) . .
C13 P1 C1 102.7(3) . .
C13 P1 C7 105.1(3) . .
C1 P1 Au1 120.8(2) . .
C7 P1 Au1 113.8(2) . .
C7 P1 C1 104.4(3) . .
C13 C15 H15 119.5 . .
C14 C15 H15 119.5 7 .
C14 C15 C13 121.0(6) 7 .
C10 C9 H9 120.7 . .
C10 C9 C8 118.6(7) . .
C8 C9 H9 120.7 . .
C15 C13 P1 116.9(4) . .
C15 C13 C14 120.3(5) . .
C14 C13 P1 122.7(5) . .
C15 C14 C13 118.7(6) 7 .
C15 C14 H14 120.7 7 .
C13 C14 H14 120.7 . .
C2 C1 P1 123.0(5) . .
C2 C1 C6 119.2(7) . .
C6 C1 P1 117.7(6) . .
C1 C2 H2 119.6 . .
C3 C2 C1 120.8(7) . .
C3 C2 H2 119.6 . .
C1 C6 H6 119.9 . .
C5 C6 C1 120.1(7) . .
C5 C6 H6 119.9 . .
C12 C7 P1 118.1(5) . .
C12 C7 C8 120.8(7) . .
C8 C7 P1 121.0(6) . .
C7 C12 H12 120.0 . .
C7 C12 C11 120.0(7) . .
C11 C12 H12 120.0 . .
C9 C10 H10 119.1 . .
C9 C10 C11 121.9(7) . .
C11 C10 H10 119.1 . .
C3 C4 H4 119.7 . .
C3 C4 C5 120.6(8) . .
C5 C4 H4 119.7 . .
C9 C8 H8 120.0 . .
C7 C8 C9 120.0(8) . .
C7 C8 H8 120.0 . .
C2 C3 C4 120.1(8) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C6 C5 C4 119.2(7) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C12 C11 C10 118.7(8) . .
C12 C11 H11 120.7 . .
C10 C11 H11 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Au1 3.3067(7) 2_655
Au1 Cl1 2.2661(17) .
Au1 P1 2.2148(17) .
P1 C13 1.773(7) .
P1 C1 1.796(8) .
P1 C7 1.794(8) .
C15 H15 0.9300 .
C15 C13 1.377(6) .
C15 C14 1.375(6) 7
C9 H9 0.9300 .
C9 C10 1.365(9) .
C9 C8 1.382(8) .
C13 C14 1.378(6) .
C14 C15 1.375(6) 7
C14 H14 0.9300 .
C1 C2 1.371(9) .
C1 C6 1.406(8) .
C2 H2 0.9300 .
C2 C3 1.358(9) .
C6 H6 0.9300 .
C6 C5 1.363(9) .
C7 C12 1.362(9) .
C7 C8 1.379(8) .
C12 H12 0.9300 .
C12 C11 1.375(8) .
C10 H10 0.9300 .
C10 C11 1.387(9) .
C4 H4 0.9300 .
C4 C3 1.372(8) .
C4 C5 1.389(9) .
C8 H8 0.9300 .
C3 H3 0.9300 .
C5 H5 0.9300 .
C11 H11 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Au1 P1 C13 C15 36.8(6) . .
Au1 P1 C13 C14 -146.1(6) . .
Au1 P1 C1 C2 5.9(7) . .
Au1 P1 C1 C6 -170.4(4) . .
Au1 P1 C7 C12 64.8(6) . .
Au1 P1 C7 C8 -112.2(5) . .
P1 C13 C14 C15 -177.6(6) . 7
P1 C1 C2 C3 -178.0(5) . .
P1 C1 C6 C5 177.8(6) . .
P1 C7 C12 C11 -175.4(5) . .
P1 C7 C8 C9 177.1(5) . .
C15 C13 C14 C15 -0.6(12) . 7
C9 C10 C11 C12 0.9(10) . .
C13 P1 C1 C2 126.8(6) . .
C13 P1 C1 C6 -49.5(6) . .
C13 P1 C7 C12 -53.7(6) . .
C13 P1 C7 C8 129.2(6) . .
C14 C15 C13 P1 177.8(6) 7 .
C14 C15 C13 C14 0.6(12) 7 .
C1 P1 C13 C15 -92.2(6) . .
C1 P1 C13 C14 84.9(7) . .
C1 P1 C7 C12 -161.4(5) . .
C1 P1 C7 C8 21.5(6) . .
C1 C2 C3 C4 1.2(10) . .
C1 C6 C5 C4 -0.4(11) . .
C2 C1 C6 C5 1.3(10) . .
C6 C1 C2 C3 -1.7(10) . .
C7 P1 C13 C15 158.8(5) . .
C7 P1 C13 C14 -24.1(7) . .
C7 P1 C1 C2 -123.8(6) . .
C7 P1 C1 C6 59.9(6) . .
C7 C12 C11 C10 -2.2(10) . .
C12 C7 C8 C9 0.1(10) . .
C10 C9 C8 C7 -1.4(10) . .
C8 C9 C10 C11 0.9(10) . .
C8 C7 C12 C11 1.7(10) . .
C3 C4 C5 C6 -0.2(11) . .
C5 C4 C3 C2 -0.3(11) . .
