#------------------------------------------------------------------------------
#$Date: 2018-08-19 22:25:09 +0300 (Sun, 19 Aug 2018) $
#$Revision: 209941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/11/4061113.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_4061113
loop_
_publ_author_name
'Vicente, José'
'Chicote, María-Teresa'
'Alvarez-Falcón, Miguel M.'
'Bautista, Delia'
_publ_section_title
;
 The First Metal Complexes Derived from 3,5-Diethynylpyridine.
 X-ray Crystal Structure of [(AuPTo3)2{μ-(C⋮C)2Py}]
 (Py = Pyridine-3,5-diyl; To =p-Tolyl)
;
_journal_coden_ASTM              ORGND7
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5707
_journal_page_last               5712
_journal_paper_doi               10.1021/om049509j
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C51 H45 Au2 N P2'
_chemical_formula_weight         1127.75
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.270(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9851(6)
_cell_length_b                   23.4212(19)
_cell_length_c                   19.0934(15)
_cell_measurement_temperature    173(2)
_cell_volume                     4464.1(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.678
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061113
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.00725(4) 0.418314(14) 0.20765(2) 0.03207(11) Uani 1 1 d . . .
Au2 Au 0.98744(4) 0.280912(14) 0.21380(2) 0.02965(10) Uani 1 1 d . . .
N1 N 0.4951(7) 0.3635(3) -0.0240(4) 0.041(2) Uani 1 1 d . . .
P1 P -0.1679(2) 0.45483(10) 0.26671(11) 0.0298(6) Uani 1 1 d . . .
P2 P 1.1422(2) 0.25563(10) 0.29697(12) 0.0293(6) Uani 1 1 d . . .
C1 C 0.6176(8) 0.3408(3) 0.0840(4) 0.025(2) Uani 1 1 d . . .
C2 C 0.6059(9) 0.3480(4) 0.0103(4) 0.035(2) Uani 1 1 d . . .
H2 H 0.6834 0.3411 -0.0164 0.042 Uiso 1 1 calc R . .
C4 C 0.3872(9) 0.3713(3) 0.0142(5) 0.034(2) Uani 1 1 d . . .
H4 H 0.3055 0.3807 -0.0094 0.041 Uiso 1 1 calc R . .
C5 C 0.3865(8) 0.3665(3) 0.0867(4) 0.029(2) Uani 1 1 d . . .
C6 C 0.5027(8) 0.3514(3) 0.1215(4) 0.0269(19) Uani 1 1 d . . .
H6 H 0.5047 0.3483 0.1711 0.032 Uiso 1 1 calc R . .
C7 C 0.7411(9) 0.3210(3) 0.1183(4) 0.030(2) Uani 1 1 d . . .
C8 C 0.8360(8) 0.3034(3) 0.1497(4) 0.025(2) Uani 1 1 d . . .
C9 C 0.2641(9) 0.3783(4) 0.1233(5) 0.033(2) Uani 1 1 d . . .
C10 C 0.1690(9) 0.3925(4) 0.1554(4) 0.034(2) Uani 1 1 d . . .
C11 C 1.1961(8) 0.3180(3) 0.3470(4) 0.028(2) Uani 1 1 d D . .
C12 C 1.3280(10) 0.3335(4) 0.3547(4) 0.051(3) Uani 1 1 d D . .
H12 H 1.3954 0.3100 0.3354 0.061 Uiso 1 1 calc R . .
C13 C 1.3643(11) 0.3828(4) 0.3899(5) 0.061(3) Uani 1 1 d D . .
H13 H 1.4563 0.3928 0.3945 0.073 Uiso 1 1 calc R . .
C14 C 1.2708(10) 0.4169(4) 0.4179(5) 0.045(2) Uani 1 1 d D . .
C15 C 1.1391(11) 0.4021(4) 0.4104(5) 0.049(3) Uani 1 1 d D . .
H15 H 1.0721 0.4259 0.4296 0.059 Uiso 1 1 calc R . .
C16 C 1.1027(9) 0.3533(4) 0.3754(4) 0.037(2) Uani 1 1 d D . .
H16 H 1.0105 0.3437 0.3706 0.044 Uiso 1 1 calc R . .
C17 C 1.3130(12) 0.4709(4) 0.4572(5) 0.078(4) Uani 1 1 d . . .
H17A H 1.2332 0.4906 0.4738 0.093 Uiso 1 1 calc R . .
H17B H 1.3617 0.4961 0.4257 0.093 Uiso 1 1 calc R . .
H17C H 1.3710 0.4606 0.4973 0.093 Uiso 1 1 calc R . .
C21 C 1.0773(8) 0.2050(3) 0.3599(4) 0.029(2) Uani 1 1 d D . .
C22 C 1.0761(8) 0.2153(3) 0.4314(5) 0.037(2) Uani 1 1 d D . .
H22 H 1.1070 0.2509 0.4492 0.044 Uiso 1 1 calc R . .
C23 C 1.0299(8) 0.1739(4) 0.4773(4) 0.031(2) Uani 1 1 d D . .
H23 H 1.0279 0.1824 0.5258 0.037 Uiso 1 1 calc R . .
C24 C 0.9874(8) 0.1213(4) 0.4549(5) 0.030(2) Uani 1 1 d D . .
C25 C 0.9922(10) 0.1116(4) 0.3841(6) 0.051(3) Uani 1 1 d D . .
H25 H 0.9671 0.0750 0.3668 0.061 Uiso 1 1 calc R . .
C26 C 1.0324(9) 0.1530(5) 0.3365(4) 0.052(3) Uani 1 1 d D . .
H26 H 1.0285 0.1452 0.2877 0.063 Uiso 1 1 calc R . .
C27 C 0.9459(9) 0.0770(4) 0.5053(5) 0.048(3) Uani 1 1 d . . .
H27A H 0.9194 0.0424 0.4798 0.058 Uiso 1 1 calc R . .
H27B H 0.8699 0.0911 0.5320 0.058 Uiso 1 1 calc R . .
H27C H 1.0208 0.0683 0.5375 0.058 Uiso 1 1 calc R . .
C31 C 1.2971(8) 0.2222(4) 0.2693(4) 0.032(2) Uani 1 1 d D . .
C32 C 1.3497(9) 0.2380(3) 0.2060(5) 0.038(2) Uani 1 1 d D . .
H32 H 1.3021 0.2636 0.1760 0.046 Uiso 1 1 calc R . .
C33 C 1.4726(9) 0.2163(4) 0.1864(5) 0.047(3) Uani 1 1 d D . .
H33 H 1.5086 0.2275 0.1429 0.057 Uiso 1 1 calc R . .
C34 C 1.5433(10) 0.1789(4) 0.2288(6) 0.051(3) Uani 1 1 d D . .
C35 C 1.4880(10) 0.1637(4) 0.2920(6) 0.054(3) Uani 1 1 d D . .
H35 H 1.5350 0.1381 0.3224 0.065 Uiso 1 1 calc R . .
C36 C 1.3671(9) 0.1849(4) 0.3113(5) 0.040(2) Uani 1 1 d D . .
H36 H 1.3309 0.1736 0.3547 0.047 Uiso 1 1 calc R . .
C37 C 1.6800(9) 0.1552(4) 0.2076(6) 0.076(4) Uani 1 1 d . . .
H37A H 1.7144 0.1295 0.2443 0.092 Uiso 1 1 calc R . .
H37B H 1.7429 0.1869 0.2016 0.092 Uiso 1 1 calc R . .
H37C H 1.6700 0.1342 0.1635 0.092 Uiso 1 1 calc R . .
C41 C -0.3175(9) 0.4702(3) 0.2152(4) 0.033(2) Uani 1 1 d D . .
C42 C -0.3050(10) 0.4909(3) 0.1481(5) 0.042(3) Uani 1 1 d D . .
H42 H -0.2193 0.4940 0.1278 0.050 Uiso 1 1 calc R . .
C43 C -0.4189(11) 0.5074(3) 0.1104(5) 0.047(3) Uani 1 1 d D . .
H43 H -0.4104 0.5201 0.0634 0.056 Uiso 1 1 calc R . .
C44 C -0.5457(10) 0.5058(4) 0.1396(6) 0.045(3) Uani 1 1 d D . .
C45 C -0.5564(9) 0.4844(4) 0.2057(5) 0.040(3) Uani 1 1 d D . .
H45 H -0.6425 0.4808 0.2255 0.048 Uiso 1 1 calc R . .
C46 C -0.4454(9) 0.4679(4) 0.2443(5) 0.042(3) Uani 1 1 d D . .
H46 H -0.4551 0.4549 0.2910 0.050 Uiso 1 1 calc R . .
C47 C -0.6686(10) 0.5242(4) 0.0974(5) 0.065(3) Uani 1 1 d . . .
H47A H -0.6413 0.5382 0.0515 0.078 Uiso 1 1 calc R . .
H47B H -0.7149 0.5547 0.1223 0.078 Uiso 1 1 calc R . .
H47C H -0.7290 0.4915 0.0910 0.078 Uiso 1 1 calc R . .
C51 C -0.1280(9) 0.5217(3) 0.3106(4) 0.030(2) Uani 1 1 d D . .
C52 C -0.2237(10) 0.5608(4) 0.3273(4) 0.047(3) Uani 1 1 d D . .
H52 H -0.3144 0.5546 0.3132 0.056 Uiso 1 1 calc R . .
C53 C -0.1893(12) 0.6091(4) 0.3644(5) 0.056(3) Uani 1 1 d D . .
H53 H -0.2584 0.6351 0.3759 0.067 Uiso 1 1 calc R . .
C54 C -0.0619(13) 0.6217(4) 0.3856(5) 0.048(3) Uani 1 1 d D . .
C55 C 0.0328(10) 0.5826(4) 0.3678(5) 0.047(3) Uani 1 1 d D . .
H55 H 0.1233 0.5893 0.3817 0.056 Uiso 1 1 calc R . .
C56 C 0.0023(10) 0.5338(4) 0.3304(4) 0.039(3) Uani 1 1 d D . .
H56 H 0.0719 0.5083 0.3182 0.047 Uiso 1 1 calc R . .
C57 C -0.0304(12) 0.6734(3) 0.4269(5) 0.064(4) Uani 1 1 d . . .
H57A H 0.0663 0.6752 0.4367 0.077 Uiso 1 1 calc R . .
H57B H -0.0782 0.6722 0.4711 0.077 Uiso 1 1 calc R . .
H57C H -0.0583 0.7073 0.4002 0.077 Uiso 1 1 calc R . .
C61 C -0.2265(8) 0.4087(3) 0.3359(4) 0.030(2) Uani 1 1 d D . .
C62 C -0.2658(7) 0.3535(4) 0.3186(4) 0.032(2) Uani 1 1 d D . .
H62 H -0.2657 0.3418 0.2710 0.039 Uiso 1 1 calc R . .
C63 C -0.3047(9) 0.3156(4) 0.3688(5) 0.047(3) Uani 1 1 d D . .
H63 H -0.3292 0.2778 0.3555 0.057 Uiso 1 1 calc R . .
C64 C -0.3089(10) 0.3314(4) 0.4386(5) 0.048(3) Uani 1 1 d D . .
C65 C -0.2680(10) 0.3860(4) 0.4564(5) 0.051(3) Uani 1 1 d D . .
H65 H -0.2674 0.3977 0.5041 0.061 Uiso 1 1 calc R . .
C66 C -0.2276(9) 0.4237(4) 0.4050(4) 0.039(2) Uani 1 1 d D . .
H66 H -0.2000 0.4611 0.4182 0.046 Uiso 1 1 calc R . .
C67 C -0.3597(13) 0.2924(4) 0.4943(6) 0.098(5) Uani 1 1 d . . .
H67A H -0.3544 0.3119 0.5398 0.118 Uiso 1 1 calc R . .
H67B H -0.3047 0.2577 0.4962 0.118 Uiso 1 1 calc R . .
H67C H -0.4530 0.2822 0.4834 0.118 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C10 2.011(10) . ?
Au1 P1 2.269(2) . ?
Au1 Au2 3.2265(5) 1_455 ?
Au2 C8 1.995(8) . ?
Au2 P2 2.269(2) . ?
Au2 Au1 3.2265(5) 1_655 ?
N1 C2 1.325(10) . ?
N1 C4 1.327(10) . ?
P1 C41 1.806(9) . ?
P1 C61 1.813(9) . ?
P1 C51 1.816(8) . ?
P2 C21 1.817(9) . ?
P2 C11 1.821(8) . ?
P2 C31 1.823(9) . ?
C1 C6 1.388(10) . ?
C1 C2 1.419(10) . ?
C1 C7 1.460(11) . ?
C4 C5 1.389(11) . ?
C5 C6 1.370(10) . ?
C5 C9 1.449(11) . ?
C7 C8 1.183(11) . ?
C9 C10 1.188(11) . ?
C11 C16 1.366(11) . ?
C11 C12 1.371(12) . ?
C12 C13 1.381(12) . ?
C13 C14 1.348(12) . ?
C14 C15 1.365(13) . ?
C14 C17 1.524(12) . ?
C15 C16 1.370(11) . ?
C21 C26 1.369(11) . ?
C21 C22 1.387(11) . ?
C22 C23 1.393(10) . ?
C23 C24 1.367(10) . ?
C24 C25 1.373(12) . ?
C24 C27 1.480(11) . ?
C25 C26 1.395(11) . ?
C31 C36 1.366(11) . ?
C31 C32 1.379(11) . ?
C32 C33 1.386(11) . ?
C33 C34 1.377(12) . ?
C34 C35 1.385(12) . ?
C34 C37 1.535(11) . ?
C35 C36 1.364(11) . ?
C41 C42 1.379(11) . ?
C41 C46 1.405(11) . ?
C42 C43 1.387(12) . ?
C43 C44 1.395(13) . ?
C44 C45 1.365(12) . ?
C44 C47 1.515(12) . ?
C45 C46 1.372(12) . ?
C51 C52 1.366(11) . ?
C51 C56 1.376(12) . ?
C52 C53 1.375(12) . ?
C53 C54 1.359(13) . ?
C54 C55 1.364(13) . ?
C54 C57 1.475(11) . ?
C55 C56 1.378(11) . ?
C61 C66 1.366(11) . ?
C61 C62 1.389(11) . ?
C62 C63 1.369(11) . ?
C63 C64 1.384(12) . ?
C64 C65 1.383(12) . ?
C64 C67 1.499(12) . ?
C65 C66 1.387(11) . ?
