P-P σ-bond activation by gold(I) coordination.
Hinz, Alexander; Schulz, Axel; Villinger, Alexander; Chemical communications (Cambridge, England) 51 (2014) 1363–1366; doi:10.1039/c4cc09164g

data_7116192
_publ_section_title
;
 P-P \s-bond activation by gold(I) coordination.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1363
_journal_page_last               1366
_journal_paper_doi               10.1039/c4cc09164g
_journal_volume                  51
_journal_year                    2014
_chemical_formula_moiety         'C53 H59 Au Cl N2 P3, C6 H6'
_chemical_formula_sum            'C59 H65 Au Cl N2 P3'
_chemical_formula_weight         1127.45
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-10-26 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.502(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.8747(5)
_cell_length_b                   12.2909(5)
_cell_length_c                   44.9360(14)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.79
_cell_measurement_theta_min      2.25
_cell_volume                     10756.4(6)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.014
_diffrn_measured_fraction_theta_max 1.013
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 1.014
_diffrn_reflns_Laue_measured_fraction_max 1.013
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            109237
_diffrn_reflns_point_group_measured_fraction_full 1.014
_diffrn_reflns_point_group_measured_fraction_max 1.013
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         1.387
_exptl_absorpt_coefficient_mu    2.913
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       plate
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.279
_refine_diff_density_min         -1.852
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         12314
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0803
_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^)+205.6607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9172
_reflns_number_total             12314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc09164g2.cif
_cod_data_source_block           AH169B
_cod_depositor_comments
;
The following automatic conversions were performed:
'__exptl_absorpt_process_details' tag replaced with
'_exptl_absorpt_process_details'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_database_code               7116192
_shelx_estimated_absorpt_t_min   0.580
_shelx_estimated_absorpt_t_max   0.868
_shelxl_version_number           2013-4
_shelx_res_checksum              41029