#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:33:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178656 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/67/4076772.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_4076772
loop_
_publ_author_name
'Lu, Wei'
'Xiang, Hai-Feng'
'Zhu, Nianyong'
'Che, Chi-Ming'
_publ_section_title
;
 The3(ππ*) Emission of Cy3PAu(C⋮C)nAuPCy3(n= 3, 4). Effect of
 Chain Length upon Acetylenic3(ππ*) Emission
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2343
_journal_paper_doi               10.1021/om011087f
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C43 H68 Au2 Cl2 P2'
_chemical_formula_sum            'C43 H68 Au2 Cl2 P2'
_chemical_formula_weight         1111.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.420(3)
_cell_length_b                   17.719(4)
_cell_length_c                   11.283(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2253.3(10)
_computing_cell_refinement       Scalepack
_computing_data_collection       MarControl
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Mar300 Imaging Plate'
_diffrn_measurement_method       Ossilation
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12189
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    6.720
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.035
_refine_diff_density_min         -3.079
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0493
_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)+(0.0838P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                2849
_reflns_number_total             3903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om011087f.cif
_cod_data_source_block           mar184a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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_cell_volume        2253.3(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4076772
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.37066(3) 0.107134(17) 0.03577(3) 0.05454(16) Uani 1 1 d .
P1 P 0.33327(18) 0.13442(11) -0.17658(17) 0.0460(4) Uani 1 1 d .
C1 C 0.4131(8) 0.0741(5) 0.2206(8) 0.063(2) Uani 1 1 d .
C2 C 0.4428(7) 0.0479(5) 0.3247(7) 0.058(2) Uani 1 1 d .
C3 C 0.4834(8) 0.0143(5) 0.4479(7) 0.063(2) Uani 1 1 d .
C4 C 0.2981(8) 0.0477(4) -0.2741(7) 0.0575(19) Uani 1 1 d .
H4 H 0.3744 0.0301 -0.2701 0.069 Uiso 1 1 calc R
C5 C 0.2543(8) -0.0164(5) -0.2159(8) 0.072(3) Uani 1 1 d .
H5A H 0.3110 -0.0243 -0.1261 0.087 Uiso 1 1 calc R
H5B H 0.1795 -0.0018 -0.2148 0.087 Uiso 1 1 calc R
C6 C 0.2375(10) -0.0892(5) -0.2894(10) 0.079(3) Uani 1 1 d .
H6A H 0.3141 -0.1076 -0.2805 0.095 Uiso 1 1 calc R
H6B H 0.2042 -0.1265 -0.2514 0.095 Uiso 1 1 calc R
C7 C 0.1573(10) -0.0805(7) -0.4314(11) 0.101(4) Uani 1 1 d .
H7A H 0.1550 -0.1276 -0.4763 0.121 Uiso 1 1 calc R
H7B H 0.0775 -0.0696 -0.4412 0.121 Uiso 1 1 calc R
C8 C 0.1980(11) -0.0192(6) -0.4918(9) 0.095(3) Uani 1 1 d .
H8A H 0.1396 -0.0123 -0.5810 0.114 Uiso 1 1 calc R
H8B H 0.2716 -0.0348 -0.4952 0.114 Uiso 1 1 calc R
C9 C 0.2184(8) 0.0567(5) -0.4207(7) 0.067(2) Uani 1 1 d .
H9A H 0.1426 0.0778 -0.4320 0.080 Uiso 1 1 calc R
H9B H 0.2552 0.0916 -0.4588 0.080 Uiso 1 1 calc R
C10 C 0.2136(7) 0.2041(4) -0.2558(7) 0.0524(18) Uani 1 1 d .
H10 H 0.1975 0.2065 -0.3486 0.063 Uiso 1 1 calc R
C11 C 0.2501(8) 0.2823(5) -0.1982(8) 0.067(2) Uani 1 1 d .
H11A H 0.3187 0.2987 -0.2115 0.080 Uiso 1 1 calc R
H11B H 0.2726 0.2803 -0.1049 0.080 Uiso 1 1 calc R
C12 C 0.1501(9) 0.3390(5) -0.2604(10) 0.085(3) Uani 1 1 d .
H12A H 0.1750 0.3874 -0.2176 0.102 Uiso 1 1 calc R
H12B H 0.1345 0.3453 -0.3516 0.102 Uiso 1 1 calc R
C13 C 0.0387(9) 0.3153(6) -0.2515(11) 0.093(3) Uani 1 1 d .
H13A H -0.0239 0.3510 -0.2984 0.111 Uiso 1 1 calc R
H13B H 0.0509 0.3152 -0.1607 0.111 Uiso 1 1 calc R
C14 C 0.0016(8) 0.2372(6) -0.3087(12) 0.096(3) Uani 1 1 d .
H14A H -0.0678 0.2216 -0.2964 0.115 Uiso 1 1 calc R
H14B H -0.0199 0.2389 -0.4018 0.115 Uiso 1 1 calc R
C15 C 0.0993(7) 0.1797(5) -0.2462(10) 0.078(3) Uani 1 1 d .
H15A H 0.0738 0.1314 -0.2891 0.093 Uiso 1 1 calc R
H15B H 0.1147 0.1736 -0.1550 0.093 Uiso 1 1 calc R
C16 C 0.4656(7) 0.1756(4) -0.1857(7) 0.0535(18) Uani 1 1 d .
H16 H 0.4731 0.2269 -0.1505 0.064 Uiso 1 1 calc R
C17 C 0.5774(8) 0.1337(6) -0.0965(9) 0.070(2) Uani 1 1 d .
H17A H 0.5733 0.0820 -0.1264 0.083 Uiso 1 1 calc R
H17B H 0.5820 0.1326 -0.0086 0.083 Uiso 1 1 calc R
C18 C 0.6885(8) 0.1712(7) -0.0947(10) 0.090(3) Uani 1 1 d .
H18A H 0.6976 0.2209 -0.0554 0.108 Uiso 1 1 calc R
H18B H 0.7576 0.1414 -0.0419 0.108 Uiso 1 1 calc R
C19 C 0.6814(9) 0.1786(8) -0.2293(12) 0.106(4) Uani 1 1 d .
H19A H 0.6829 0.1287 -0.2640 0.127 Uiso 1 1 calc R
H19B H 0.7503 0.2060 -0.2258 0.127 Uiso 1 1 calc R
C20 C 0.5711(9) 0.2190(7) -0.3192(11) 0.098(4) Uani 1 1 d .
H20A H 0.5751 0.2711 -0.2914 0.117 Uiso 1 1 calc R
H20B H 0.5674 0.2188 -0.4068 0.117 Uiso 1 1 calc R
C21 C 0.4607(7) 0.1837(5) -0.3221(7) 0.064(2) Uani 1 1 d .
H21A H 0.4500 0.1343 -0.3625 0.077 Uiso 1 1 calc R
H21B H 0.3929 0.2146 -0.3748 0.077 Uiso 1 1 calc R
C22 C 0.9218(18) 0.0032(14) 0.993(3) 0.106(8) Uani 0.50 1 d P
Cl1 Cl 0.9579(5) 0.0491(3) 0.8899(5) 0.186(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
C1 Au1 P1 174.1(2) . .
C4 P1 C16 107.0(4) . .
C4 P1 C10 109.2(4) . .
C16 P1 C10 105.3(3) . .
C4 P1 Au1 110.1(3) . .
C16 P1 Au1 110.4(2) . .
C10 P1 Au1 114.5(2) . .
C2 C1 Au1 172.6(8) . .
C1 C2 C3 176.7(9) . .
C3 C3 C2 179.4(14) 3_656 .
C5 C4 C9 110.9(7) . .
C5 C4 P1 113.8(6) . .
C9 C4 P1 116.2(6) . .
C6 C5 C4 113.3(8) . .
C7 C6 C5 112.3(8) . .
C8 C7 C6 111.5(9) . .
C7 C8 C9 114.6(9) . .
C8 C9 C4 111.2(8) . .
C11 C10 C15 110.2(7) . .
C11 C10 P1 111.6(5) . .
C15 C10 P1 111.0(6) . .
C10 C11 C12 111.5(7) . .
C13 C12 C11 112.6(9) . .
C12 C13 C14 110.7(9) . .
C15 C14 C13 112.0(8) . .
C14 C15 C10 111.3(8) . .
C21 C16 C17 110.7(7) . .
C21 C16 P1 115.9(5) . .
C17 C16 P1 110.9(5) . .
C16 C17 C18 111.4(8) . .
C19 C18 C17 111.1(9) . .
C18 C19 C20 112.2(9) . .
C21 C20 C19 112.6(8) . .
C20 C21 C16 111.8(7) . .
Cl1 C22 Cl1 113.2(11) . 3_757
Cl1 C22 C22 60.5(13) . 3_757
Cl1 C22 C22 52.7(13) 3_757 3_757
C22 Cl1 C22 66.8(11) . 3_757
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 2.011(8) .
Au1 P1 2.2924(18) .
P1 C4 1.833(8) .
P1 C16 1.841(8) .
P1 C10 1.848(7) .
C1 C2 1.170(10) .
C2 C3 1.398(10) .
C3 C3 1.183(14) 3_656
C4 C5 1.522(11) .
C4 C9 1.538(10) .
C5 C6 1.501(12) .
C6 C7 1.497(14) .
C7 C8 1.481(15) .
C8 C9 1.532(12) .
C10 C11 1.517(11) .
C10 C15 1.531(11) .
C11 C12 1.520(12) .
C12 C13 1.489(14) .
C13 C14 1.515(15) .
C14 C15 1.512(13) .
C16 C21 1.520(10) .
C16 C17 1.523(11) .
C17 C18 1.525(12) .
C18 C19 1.489(14) .
C19 C20 1.500(14) .
C20 C21 1.495(11) .
C22 Cl1 1.63(2) .
C22 Cl1 1.78(3) 3_757
C22 C22 1.88(4) 3_757
Cl1 C22 1.78(3) 3_757
