#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:07:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178550 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/57/4065714.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_4065714
loop_
_publ_author_name
'Lin, Yan'
'Yin, Jun'
'Yuan, Jingjing'
'Hu, Ming'
'Li, Ziyong'
'Yu, Guang-Ao'
'Liu, Sheng Hua'
_publ_section_title
;
 Synthesis, Characterization, and Properties of Binuclear Gold(I)
 Phosphine Alkynyl Complexes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2808
_journal_paper_doi               10.1021/om1000919
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C42 H68 Au2 P2'
_chemical_formula_weight         1028.84
_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
_cell_angle_alpha                109.6070(10)
_cell_angle_beta                 103.1490(10)
_cell_angle_gamma                100.197(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4064(9)
_cell_length_b                   9.9279(9)
_cell_length_c                   12.4727(11)
_cell_measurement_reflns_used    3870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.28
_cell_volume                     1026.90(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.608
_diffrn_measured_fraction_theta_max 0.608
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3876
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    7.240
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0359
_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)+(0.0311P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                2395
_reflns_number_total             2714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1000919_si_002.cif
_cod_data_source_block           1101bt1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065714
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 0.70834(4) 0.68628(4) 0.16189(3) 0.03667(12) Uani 1 1 d .
C19 C 0.8044(10) 0.7865(10) 0.0692(8) 0.040(2) Uani 1 1 d .
P1 P 0.6026(2) 0.5824(2) 0.27313(19) 0.0311(4) Uani 1 1 d .
C1 C 0.6536(10) 0.4070(10) 0.2637(8) 0.039(2) Uani 1 1 d .
H1 H 0.7644 0.4353 0.2982 0.047 Uiso 1 1 calc R
C2 C 0.6178(13) 0.2986(12) 0.1357(10) 0.054(3) Uani 1 1 d .
H2A H 0.6647 0.3472 0.0917 0.064 Uiso 1 1 calc R
H2B H 0.5089 0.2650 0.0969 0.064 Uiso 1 1 calc R
C3 C 0.6792(15) 0.1649(12) 0.1361(12) 0.065(3) Uani 1 1 d .
H3A H 0.6486 0.0913 0.0548 0.078 Uiso 1 1 calc R
H3B H 0.7893 0.1977 0.1650 0.078 Uiso 1 1 calc R
C4 C 0.6213(17) 0.0927(13) 0.2151(15) 0.086(5) Uani 1 1 d .
H4A H 0.5125 0.0482 0.1804 0.104 Uiso 1 1 calc R
H4B H 0.6689 0.0142 0.2174 0.104 Uiso 1 1 calc R
C5 C 0.6548(15) 0.2020(12) 0.3374(12) 0.066(3) Uani 1 1 d .
H5A H 0.7640 0.2389 0.3750 0.079 Uiso 1 1 calc R
H5B H 0.6123 0.1539 0.3836 0.079 Uiso 1 1 calc R
C6 C 0.5894(12) 0.3325(10) 0.3386(10) 0.051(3) Uani 1 1 d .
H6A H 0.6155 0.4041 0.4202 0.061 Uiso 1 1 calc R
H6B H 0.4795 0.2973 0.3059 0.061 Uiso 1 1 calc R
C7 C 0.3913(9) 0.5374(9) 0.2241(8) 0.0329(17) Uani 1 1 d .
H7 H 0.3529 0.4379 0.1597 0.039 Uiso 1 1 calc R
C8 C 0.3179(10) 0.5333(11) 0.3211(9) 0.046(2) Uani 1 1 d .
H8A H 0.3500 0.4640 0.3540 0.055 Uiso 1 1 calc R
H8B H 0.3503 0.6311 0.3854 0.055 Uiso 1 1 calc R
C9 C 0.1449(11) 0.4852(12) 0.2678(11) 0.056(3) Uani 1 1 d .
H9A H 0.0994 0.4840 0.3300 0.067 Uiso 1 1 calc R
H9B H 0.1126 0.3850 0.2067 0.067 Uiso 1 1 calc R
C10 C 0.0890(11) 0.5899(13) 0.2128(11) 0.059(3) Uani 1 1 d .
H10A H -0.0202 0.5530 0.1751 0.070 Uiso 1 1 calc R
H10B H 0.1113 0.6880 0.2750 0.070 Uiso 1 1 calc R
C11 C 0.1660(10) 0.6001(12) 0.1211(10) 0.052(2) Uani 1 1 d .
H11A H 0.1341 0.6713 0.0905 0.062 Uiso 1 1 calc R
H11B H 0.1331 0.5040 0.0547 0.062 Uiso 1 1 calc R
C12 C 0.3391(10) 0.6467(11) 0.1706(9) 0.046(2) Uani 1 1 d .
H12A H 0.3741 0.7468 0.2320 0.056 Uiso 1 1 calc R
H12B H 0.3824 0.6463 0.1070 0.056 Uiso 1 1 calc R
C13 C 0.6741(9) 0.7071(9) 0.4321(8) 0.0359(18) Uani 1 1 d .
H13 H 0.6166 0.6647 0.4751 0.043 Uiso 1 1 calc R
C14 C 0.6535(12) 0.8628(11) 0.4512(10) 0.053(3) Uani 1 1 d .
H14A H 0.7043 0.9025 0.4043 0.064 Uiso 1 1 calc R
H14B H 0.5461 0.8538 0.4215 0.064 Uiso 1 1 calc R
C15 C 0.7141(12) 0.9705(12) 0.5788(11) 0.059(3) Uani 1 1 d .
H15A H 0.6549 0.9379 0.6243 0.071 Uiso 1 1 calc R
H15B H 0.7029 1.0673 0.5832 0.071 Uiso 1 1 calc R
C16 C 0.8795(12) 0.9846(12) 0.6343(11) 0.062(3) Uani 1 1 d .
H16A H 0.9118 1.0474 0.7189 0.074 Uiso 1 1 calc R
H16B H 0.9414 1.0306 0.5966 0.074 Uiso 1 1 calc R
C17 C 0.9011(13) 0.8319(13) 0.6178(11) 0.067(3) Uani 1 1 d .
H17A H 0.8477 0.7915 0.6631 0.080 Uiso 1 1 calc R
H17B H 1.0083 0.8418 0.6499 0.080 Uiso 1 1 calc R
C18 C 0.8429(10) 0.7225(11) 0.4859(9) 0.048(2) Uani 1 1 d .
H18A H 0.9011 0.7583 0.4411 0.057 Uiso 1 1 calc R
H18B H 0.8565 0.6261 0.4803 0.057 Uiso 1 1 calc R
C20 C 0.8678(12) 0.8618(11) 0.0290(9) 0.052(2) Uani 1 1 d .
C21 C 0.9379(17) 0.9519(14) -0.0189(12) 0.080(4) Uani 1 1 d .
H21 H 0.8803 0.9375 -0.0951 0.096 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'
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'
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
C19 Au1 P1 177.6(3) .
C20 C19 Au1 171.1(9) .
C13 P1 C1 106.2(4) .
C13 P1 C7 108.3(4) .
C1 P1 C7 107.4(4) .
C13 P1 Au1 110.9(2) .
C1 P1 Au1 111.1(3) .
C7 P1 Au1 112.6(2) .
C2 C1 C6 111.7(7) .
C2 C1 P1 112.5(5) .
C6 C1 P1 114.1(6) .
C2 C1 H1 105.9 .
C6 C1 H1 105.9 .
P1 C1 H1 105.9 .
C1 C2 C3 109.0(8) .
C1 C2 H2A 109.9 .
C3 C2 H2A 109.9 .
C1 C2 H2B 109.9 .
C3 C2 H2B 109.9 .
H2A C2 H2B 108.3 .
C4 C3 C2 112.3(9) .
C4 C3 H3A 109.1 .
C2 C3 H3A 109.1 .
C4 C3 H3B 109.1 .
C2 C3 H3B 109.1 .
H3A C3 H3B 107.9 .
C5 C4 C3 111.5(9) .
C5 C4 H4A 109.3 .
C3 C4 H4A 109.3 .
C5 C4 H4B 109.3 .
C3 C4 H4B 109.3 .
H4A C4 H4B 108.0 .
C4 C5 C6 111.6(9) .
C4 C5 H5A 109.3 .
C6 C5 H5A 109.3 .
C4 C5 H5B 109.3 .
C6 C5 H5B 109.3 .
H5A C5 H5B 108.0 .
C5 C6 C1 109.6(8) .
C5 C6 H6A 109.8 .
C1 C6 H6A 109.8 .
C5 C6 H6B 109.8 .
C1 C6 H6B 109.8 .
H6A C6 H6B 108.2 .
C8 C7 C12 109.8(8) .
C8 C7 P1 115.0(6) .
C12 C7 P1 110.2(5) .
C8 C7 H7 107.2 .
C12 C7 H7 107.2 .
P1 C7 H7 107.2 .
C9 C8 C7 109.9(8) .
C9 C8 H8A 109.7 .
C7 C8 H8A 109.7 .
C9 C8 H8B 109.7 .
C7 C8 H8B 109.7 .
H8A C8 H8B 108.2 .
C8 C9 C10 111.6(7) .
C8 C9 H9A 109.3 .
C10 C9 H9A 109.3 .
C8 C9 H9B 109.3 .
C10 C9 H9B 109.3 .
H9A C9 H9B 108.0 .
C11 C10 C9 109.9(9) .
C11 C10 H10A 109.7 .
C9 C10 H10A 109.7 .
C11 C10 H10B 109.7 .
C9 C10 H10B 109.7 .
H10A C10 H10B 108.2 .
C10 C11 C12 113.4(8) .
C10 C11 H11A 108.9 .
C12 C11 H11A 108.9 .
C10 C11 H11B 108.9 .
C12 C11 H11B 108.9 .
H11A C11 H11B 107.7 .
C11 C12 C7 109.4(7) .
C11 C12 H12A 109.8 .
C7 C12 H12A 109.8 .
C11 C12 H12B 109.8 .
C7 C12 H12B 109.8 .
H12A C12 H12B 108.2 .
C18 C13 C14 108.7(8) .
C18 C13 P1 111.3(7) .
C14 C13 P1 111.6(6) .
C18 C13 H13 108.4 .
C14 C13 H13 108.4 .
P1 C13 H13 108.4 .
C15 C14 C13 113.9(7) .
C15 C14 H14A 108.8 .
C13 C14 H14A 108.8 .
C15 C14 H14B 108.8 .
C13 C14 H14B 108.8 .
H14A C14 H14B 107.7 .
C14 C15 C16 112.2(10) .
C14 C15 H15A 109.2 .
C16 C15 H15A 109.2 .
C14 C15 H15B 109.2 .
C16 C15 H15B 109.2 .
H15A C15 H15B 107.9 .
C15 C16 C17 109.8(8) .
C15 C16 H16A 109.7 .
C17 C16 H16A 109.7 .
C15 C16 H16B 109.7 .
C17 C16 H16B 109.7 .
H16A C16 H16B 108.2 .
C16 C17 C18 112.8(8) .
C16 C17 H17A 109.0 .
C18 C17 H17A 109.0 .
C16 C17 H17B 109.0 .
C18 C17 H17B 109.0 .
H17A C17 H17B 107.8 .
C13 C18 C17 110.2(9) .
C13 C18 H18A 109.6 .
C17 C18 H18A 109.6 .
C13 C18 H18B 109.6 .
C17 C18 H18B 109.6 .
H18A C18 H18B 108.1 .
C19 C20 C21 178.1(13) .
C21 C21 C20 133.4(16) 2_775
C21 C21 H21 113.3 2_775
C20 C21 H21 113.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C19 2.018(8) .
Au1 P1 2.2807(18) .
C19 C20 1.181(11) .
P1 C13 1.835(9) .
P1 C1 1.861(8) .
P1 C7 1.864(8) .
C1 C2 1.515(14) .
C1 C6 1.531(10) .
C1 H1 0.9800 .
C2 C3 1.539(14) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.536(16) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.467(19) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.527(12) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.531(13) .
C7 C12 1.547(10) .
C7 H7 0.9800 .
C8 C9 1.529(13) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.528(13) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.506(16) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.526(12) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C18 1.535(12) .
C13 C14 1.538(12) .
C13 H13 0.9800 .
C14 C15 1.493(16) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.513(15) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.517(16) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.538(16) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C20 C21 1.386(13) .
C21 C21 1.25(2) 2_775
C21 H21 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_4
P1 Au1 C19 C20 9(10) .
C19 Au1 P1 C13 -18(6) .
C19 Au1 P1 C1 -136(6) .
C19 Au1 P1 C7 104(6) .
C13 P1 C1 C2 -173.4(7) .
C7 P1 C1 C2 70.9(7) .
Au1 P1 C1 C2 -52.7(7) .
C13 P1 C1 C6 58.0(7) .
C7 P1 C1 C6 -57.7(8) .
Au1 P1 C1 C6 178.7(6) .
C6 C1 C2 C3 -56.3(11) .
P1 C1 C2 C3 173.9(7) .
C1 C2 C3 C4 53.8(13) .
C2 C3 C4 C5 -54.7(14) .
C3 C4 C5 C6 56.1(14) .
C4 C5 C6 C1 -57.9(13) .
C2 C1 C6 C5 58.4(11) .
P1 C1 C6 C5 -172.6(8) .
C13 P1 C7 C8 -31.4(7) .
C1 P1 C7 C8 82.9(7) .
Au1 P1 C7 C8 -154.4(6) .
C13 P1 C7 C12 93.3(7) .
C1 P1 C7 C12 -152.3(7) .
Au1 P1 C7 C12 -29.7(7) .
C12 C7 C8 C9 58.8(10) .
P1 C7 C8 C9 -176.3(6) .
C7 C8 C9 C10 -58.4(13) .
C8 C9 C10 C11 55.6(13) .
C9 C10 C11 C12 -55.2(12) .
C10 C11 C12 C7 56.4(12) .
C8 C7 C12 C11 -57.2(10) .
P1 C7 C12 C11 175.1(7) .
C1 P1 C13 C18 52.6(6) .
C7 P1 C13 C18 167.8(5) .
Au1 P1 C13 C18 -68.2(5) .
C1 P1 C13 C14 174.3(7) .
C7 P1 C13 C14 -70.6(7) .
Au1 P1 C13 C14 53.4(7) .
C18 C13 C14 C15 -55.1(11) .
P1 C13 C14 C15 -178.2(7) .
C13 C14 C15 C16 55.3(12) .
C14 C15 C16 C17 -53.6(13) .
C15 C16 C17 C18 55.7(15) .
C14 C13 C18 C17 54.7(10) .
P1 C13 C18 C17 178.0(6) .
C16 C17 C18 C13 -57.6(12) .
Au1 C19 C20 C21 -85(35) .
C19 C20 C21 C21 127(34) 2_775
