Aurophilicity under pressure: a combined crystallographic and in situ spectroscopic study.
O'Connor, Alice E; Mirzadeh, Nedaossadat; Bhargava, Suresh K.; Easun, Timothy L.; Schröder, Martin; Blake, Alexander J.; Chemical communications (Cambridge, England) 52 (2016) 6769–6772; doi:10.1039/c6cc00923a

data_7118875
_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
_chemical_name_systematic        '[1,4-C6H4{PPh2(AuCl)}2] '
_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                 102.5369(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4201(3)
_cell_length_b                   13.47980(19)
_cell_length_c                   12.0817(2)
_cell_measurement_reflns_used    4143
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.5410
_cell_measurement_theta_min      1.9120
_cell_volume                     2769.37(8)
_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
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1592
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details
;
  1 omega  -32.00   -6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.9766   77.0000 -180.0000 26

  2 omega   42.00   99.00   1.0000   24.4400
omega____ theta____ kappa____ phi______ frames
    -       26.9091   77.0000 -180.0000 57

  3 omega  -17.00  110.00   1.0000   24.4400
omega____ theta____ kappa____ phi______ frames
    -       26.9091   77.0000 -120.0000 127

  4 omega  -39.00   50.00   1.0000   24.4400
omega____ theta____ kappa____ phi______ frames
    -      -28.8622   77.0000  120.0000 89

  5 omega  -78.00   37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.9766  -57.0000  -30.0000 115

  6 omega  -11.00   89.00   1.0000   24.4400
omega____ theta____ kappa____ phi______ frames
    -       26.9091   57.0000   90.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0027723000
_diffrn_orient_matrix_UB_12      0.0519676000
_diffrn_orient_matrix_UB_13      -0.0091730000
_diffrn_orient_matrix_UB_21      -0.0345279000
_diffrn_orient_matrix_UB_22      0.0012737000
_diffrn_orient_matrix_UB_23      0.0220879000
_diffrn_orient_matrix_UB_31      0.0232463000
_diffrn_orient_matrix_UB_32      0.0081352000
_diffrn_orient_matrix_UB_33      0.0551861000
_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  0.0224
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8824
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.153
_diffrn_reflns_theta_min         1.928
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_exptl_absorpt_coefficient_mu    10.910
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_recrystallization_method 'See reference'
_exptl_crystal_size_max          0.1296
_exptl_crystal_size_mid          0.0764
_exptl_crystal_size_min          0.0592
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0238
_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/[\s^2^(Fo^2^)+(0.0168P)^2^+4.7781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2641
_reflns_number_total             3078
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00923a2.cif
_cod_data_source_block           ambient_outside_DAC
_cod_depositor_comments
'Adding full bibliography for 7118875--7118888.cif.'
_cod_database_code               7118875
_chemical_oxdiff_formula         'C30 H24 Au2 Cl2 P2'
_chemical_oxdiff_usercomment
'block crystal of digold, at ambient pressure and temp outside cell. '
_reflns_odcompleteness_completeness 100.00
_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.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_res_checksum              41767
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'