#------------------------------------------------------------------------------
#$Date: 2016-08-07 10:51:24 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/88/7118880.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_7118880
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         'C30 H24 Au2 Cl2 P2'
_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             2015-05-21
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-10-06 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.804(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6333(6)
_cell_length_b                   12.8767(6)
_cell_length_c                   11.1124(7)
_cell_measurement_reflns_used    4318
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.9090
_cell_measurement_theta_min      2.0030
_cell_volume                     2311.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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 0.484
_diffrn_measured_fraction_theta_max 0.447
_diffrn_measurement_details
;
  1 omega    4.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870    0.0000  150.0000 66

  2 omega   -5.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -53.0000   17.0000 62

  3 omega  -49.00  -16.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  134.0000  123.0000 33

  4 omega  -30.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870   39.0000  -12.0000 57

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

  6 omega    8.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4874  -97.0000 -143.0000 66

  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    5.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500   53.0000  -17.0000 62

  9 omega  -14.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500  -81.0000   29.0000 29

 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   -7.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4870  -37.0000 -180.0000 77

 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    3.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0500 -114.0000   44.0000 34
;
_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      0.0148578000
_diffrn_orient_matrix_UB_12      0.0331679000
_diffrn_orient_matrix_UB_13      -0.0409577000
_diffrn_orient_matrix_UB_21      -0.0151425000
_diffrn_orient_matrix_UB_22      -0.0350239000
_diffrn_orient_matrix_UB_23      -0.0494371000
_diffrn_orient_matrix_UB_31      -0.0384197000
_diffrn_orient_matrix_UB_32      0.0265916000
_diffrn_orient_matrix_UB_33      -0.0142004000
_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  0.0441
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.484
_diffrn_reflns_Laue_measured_fraction_max 0.447
_diffrn_reflns_limit_h_max       19
_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       -11
_diffrn_reflns_number            9473
_diffrn_reflns_point_group_measured_fraction_full 0.484
_diffrn_reflns_point_group_measured_fraction_max 0.447
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.760
_diffrn_reflns_theta_min         2.023
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_exptl_absorpt_coefficient_mu    13.072
_exptl_absorpt_correction_T_max  0.4306
_exptl_absorpt_correction_T_min  0.3836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0634 before and 0.0544 after correction. 
The Ratio of minimum to maximum transmission is 0.8908. 
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    2.619
_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         0.484
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1220
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0234
_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)+(0.0189P)²+9.3817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1073
_reflns_number_total             1220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc00923a2.cif
_cod_data_source_block           30-1kbar
_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               7118880
_chemical_oxdiff_formula         C30H24Au2Cl2P2
_chemical_oxdiff_usercomment
'digold-dichloride-PMT MeOH/EtOH-starting pressure 29 '
_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 47.11
_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
 C14-C13 = C15-C14
 1.39 with sigma of 0.02
 C2-C1 \\sim C3-C2 \\sim C4-C3 \\sim C5-C4 \\sim C6-C5 \\sim C6-C1
 with sigma of 0.02
 C7-C12 \\sim C8-C7 \\sim C9-C8 \\sim C9-C10 \\sim C11-C10 \\sim C12-C11
 with sigma of 0.02
 C14-C13 \\sim C15-C14
 with sigma of 0.02
 C15-C14 \\sim C15-C13_$1
 with sigma of 0.02
 C15-C13_$1 \\sim C14_$1-C13_$1
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C12(H12), C2(H2), C8(H8), C9(H9), C14(H14), C15(H15),
 C11(H11), C10(H10), C4(H4), C3(H3)
;
_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
Au1 Au 0.93856(2) 0.26630(2) 0.85439(3) 0.02574(12) Uani 1 1 d .
P1 P 0.83613(11) 0.36458(14) 0.74908(18) 0.0210(5) Uani 1 1 d .
C5 C 0.6129(4) 0.4638(5) 0.7843(8) 0.029(2) Uani 1 1 d D
H5 H 0.5671 0.4965 0.7341 0.035 Uiso 1 1 calc R
C7 C 0.8698(4) 0.4893(5) 0.7066(7) 0.022(2) Uani 1 1 d D
C6 C 0.6802(4) 0.4427(5) 0.7402(7) 0.023(2) Uani 1 1 d D
H6 H 0.6803 0.4610 0.6593 0.028 Uiso 1 1 calc R
C12 C 0.9194(4) 0.4940(5) 0.6255(7) 0.024(2) Uani 1 1 d D
H12 H 0.9332 0.4331 0.5901 0.029 Uiso 1 1 calc R
C2 C 0.7479(4) 0.3656(5) 0.9337(6) 0.024(2) Uani 1 1 d D
H2 H 0.7933 0.3322 0.9837 0.029 Uiso 1 1 calc R
C8 C 0.8499(4) 0.5790(5) 0.7610(7) 0.031(3) Uani 1 1 d D
H8 H 0.8169 0.5765 0.8177 0.037 Uiso 1 1 calc R
C1 C 0.7496(4) 0.3936(5) 0.8146(7) 0.022(2) Uani 1 1 d D
C9 C 0.8803(4) 0.6731(6) 0.7296(7) 0.028(2) Uani 1 1 d D
H9 H 0.8662 0.7343 0.7641 0.033 Uiso 1 1 calc R
Cl1 Cl 1.04315(12) 0.16808(15) 0.9668(2) 0.0401(6) Uani 1 1 d .
C13 C 0.7888(4) 0.3024(5) 0.6056(6) 0.0204(18) Uani 1 1 d D
C14 C 0.7555(4) 0.3566(5) 0.4989(6) 0.027(2) Uani 1 1 d D
H14 H 0.7594 0.4286 0.4976 0.032 Uiso 1 1 calc R
C15 C 0.7163(4) 0.3034(5) 0.3943(7) 0.029(2) Uani 1 1 d D
H15 H 0.6930 0.3399 0.3223 0.034 Uiso 1 1 calc R
C11 C 0.9497(4) 0.5874(5) 0.5949(7) 0.027(2) Uani 1 1 d D
H11 H 0.9828 0.5897 0.5383 0.032 Uiso 1 1 calc R
C10 C 0.9305(4) 0.6771(6) 0.6487(7) 0.031(3) Uani 1 1 d D
H10 H 0.9517 0.7403 0.6302 0.038 Uiso 1 1 calc R
C4 C 0.6128(4) 0.4366(5) 0.9044(8) 0.035(2) Uani 1 1 d D
H4 H 0.5671 0.4519 0.9359 0.042 Uiso 1 1 calc R
C3 C 0.6811(4) 0.3863(5) 0.9786(7) 0.027(2) Uani 1 1 d D
H3 H 0.6806 0.3669 1.0591 0.032 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
P1 Au1 Cl1 178.48(8) .
C7 P1 Au1 113.5(2) .
C1 P1 Au1 119.5(2) .
C1 P1 C7 104.5(3) .
C13 P1 Au1 109.5(2) .
C13 P1 C7 105.3(3) .
C13 P1 C1 103.3(3) .
C6 C5 H5 120.2 .
C6 C5 C4 119.5(7) .
C4 C5 H5 120.2 .
C12 C7 P1 119.3(5) .
C12 C7 C8 119.9(7) .
C8 C7 P1 120.7(7) .
C5 C6 H6 119.5 .
C5 C6 C1 120.9(7) .
C1 C6 H6 119.5 .
C7 C12 H12 119.4 .
C7 C12 C11 121.2(7) .
C11 C12 H12 119.4 .
C1 C2 H2 119.6 .
C3 C2 H2 119.6 .
C3 C2 C1 120.8(7) .
C7 C8 H8 120.6 .
C7 C8 C9 118.8(8) .
C9 C8 H8 120.6 .
C6 C1 P1 118.7(6) .
C2 C1 P1 122.4(5) .
C2 C1 C6 118.8(7) .
C8 C9 H9 119.5 .
C10 C9 C8 120.9(7) .
C10 C9 H9 119.5 .
C14 C13 P1 122.9(5) .
C15 C13 P1 117.4(5) 7_656
C15 C13 C14 119.7(6) 7_656
C13 C14 H14 120.3 .
C15 C14 C13 119.3(6) .
C15 C14 H14 120.3 .
C13 C15 C14 121.0(6) 7_656
C13 C15 H15 119.5 7_656
C14 C15 H15 119.5 .
C12 C11 H11 120.3 .
C10 C11 C12 119.4(8) .
C10 C11 H11 120.3 .
C9 C10 C11 119.8(7) .
C9 C10 H10 120.1 .
C11 C10 H10 120.1 .
C5 C4 H4 120.0 .
C5 C4 C3 120.0(8) .
C3 C4 H4 120.0 .
C2 C3 C4 120.0(7) .
C2 C3 H3 120.0 .
C4 C3 H3 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.2186(16) .
Au1 Cl1 2.2691(17) .
P1 C7 1.800(8) .
P1 C1 1.800(8) .
P1 C13 1.790(7) .
C5 H5 0.9300 .
C5 C6 1.352(9) .
C5 C4 1.381(9) .
C7 C12 1.361(9) .
C7 C8 1.380(9) .
C6 H6 0.9300 .
C6 C1 1.401(7) .
C12 H12 0.9300 .
C12 C11 1.377(9) .
C2 H2 0.9300 .
C2 C1 1.378(8) .
C2 C3 1.349(9) .
C8 H8 0.9300 .
C8 C9 1.388(9) .
C9 H9 0.9300 .
C9 C10 1.367(9) .
C13 C14 1.373(7) .
C13 C15 1.365(8) 7_656
C14 H14 0.9300 .
C14 C15 1.372(7) .
C15 C13 1.365(8) 7_656
C15 H15 0.9300 .
C11 H11 0.9300 .
C11 C10 1.372(9) .
C10 H10 0.9300 .
C4 H4 0.9300 .
C4 C3 1.394(8) .
C3 H3 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 C7 C12 65.5(6) . .
Au1 P1 C7 C8 -110.5(5) . .
Au1 P1 C1 C6 -170.9(4) . .
Au1 P1 C1 C2 6.6(6) . .
Au1 P1 C13 C14 -147.2(6) . .
Au1 P1 C13 C15 35.4(6) . 7_656
P1 C7 C12 C11 -177.0(5) . .
P1 C7 C8 C9 177.2(5) . .
P1 C13 C14 C15 -176.5(6) . .
C5 C6 C1 P1 178.4(5) . .
C5 C6 C1 C2 0.9(9) . .
C5 C4 C3 C2 1.1(10) . .
C7 P1 C1 C6 60.9(6) . .
C7 P1 C1 C2 -121.7(5) . .
C7 P1 C13 C14 -24.8(7) . .
C7 P1 C13 C15 157.8(6) . 7_656
C7 C12 C11 C10 1.1(10) . .
C7 C8 C9 C10 -1.6(10) . .
C6 C5 C4 C3 -1.0(10) . .
C12 C7 C8 C9 1.2(10) . .
C12 C11 C10 C9 -1.5(10) . .
C8 C7 C12 C11 -0.9(10) . .
C8 C9 C10 C11 1.8(10) . .
C1 P1 C7 C12 -162.7(5) . .
C1 P1 C7 C8 21.3(6) . .
C1 P1 C13 C14 84.5(7) . .
C1 P1 C13 C15 -92.9(6) . 7_656
C1 C2 C3 C4 -0.2(9) . .
C13 P1 C7 C12 -54.3(6) . .
C13 P1 C7 C8 129.7(6) . .
C13 P1 C1 C6 -49.0(6) . .
C13 P1 C1 C2 128.4(5) . .
C13 C14 C15 C13 -0.9(12) . 7_656
C15 C13 C14 C15 0.9(12) 7_656 .
C4 C5 C6 C1 0.0(10) . .
C3 C2 C1 P1 -178.3(5) . .
C3 C2 C1 C6 -0.8(9) . .
