#------------------------------------------------------------------------------
#$Date: 2018-01-29 18:13:51 +0200 (Mon, 29 Jan 2018) $
#$Revision: 205839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061003.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_4061003
loop_
_publ_author_name
'Owen, Gareth R.'
'Stahl, Jürgen'
'Hampel, Frank'
'Gladysz, J. A.'
_publ_section_title
;
 Syntheses and Structures of Diplatinum Hexatriynediyl Complexes, in Which
 the sp Carbon Chains Are Shielded by sp3 Carbon Chains
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5889
_journal_page_last               5892
_journal_paper_doi               10.1021/om0493558
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C90 H88 Cl4 F10 P4 Pt2'
_chemical_formula_weight         2015.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.2385(8)
_cell_angle_beta                 73.6865(9)
_cell_angle_gamma                65.1352(9)
_cell_formula_units_Z            1
_cell_length_a                   12.5504(2)
_cell_length_b                   12.5639(2)
_cell_length_c                   15.6464(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2106.86(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.589
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4061003
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.828701(9) -0.237399(8) 0.292812(6) 0.01935(4) Uani 1 1 d . . .
P1 P 0.80071(7) -0.35858(7) 0.22293(5) 0.02216(15) Uani 1 1 d . . .
C1 C 0.8888(3) -0.1522(3) 0.1733(2) 0.0257(6) Uani 1 1 d . . .
P2 P 0.84950(6) -0.10370(6) 0.35496(5) 0.01937(14) Uani 1 1 d . . .
C2 C 0.9299(3) -0.0959(3) 0.1050(2) 0.0284(6) Uani 1 1 d . . .
C3 C 0.9783(3) -0.0295(3) 0.0320(2) 0.0300(6) Uani 1 1 d . . .
C11 C 0.9249(3) -0.4146(3) 0.1327(2) 0.0274(6) Uani 1 1 d . . .
H11A H 0.9197 -0.4848 0.1200 0.033 Uiso 1 1 calc R . .
H11B H 0.9165 -0.3519 0.0768 0.033 Uiso 1 1 calc R . .
C12 C 1.0482(3) -0.4506(3) 0.1544(2) 0.0304(6) Uani 1 1 d . . .
H12A H 1.0534 -0.3817 0.1692 0.036 Uiso 1 1 calc R . .
H12B H 1.0592 -0.5163 0.2083 0.036 Uiso 1 1 calc R . .
C13 C 1.1472(3) -0.4912(3) 0.0752(2) 0.0334(7) Uani 1 1 d . . .
H13A H 1.1345 -0.4260 0.0211 0.040 Uiso 1 1 calc R . .
H13B H 1.1422 -0.5608 0.0612 0.040 Uiso 1 1 calc R . .
C14 C 1.2723(3) -0.5260(3) 0.0932(2) 0.0376(8) Uani 1 1 d . . .
H14A H 1.2866 -0.5949 0.1447 0.045 Uiso 1 1 calc R . .
H14B H 1.3315 -0.5527 0.0392 0.045 Uiso 1 1 calc R . .
C15 C 1.2941(3) -0.4270(3) 0.1146(2) 0.0342(7) Uani 1 1 d . . .
H15A H 1.3788 -0.4566 0.1207 0.041 Uiso 1 1 calc R . .
H15B H 1.2442 -0.4096 0.1741 0.041 Uiso 1 1 calc R . .
C16 C 1.2672(3) -0.3105(3) 0.0443(2) 0.0312(7) Uani 1 1 d . . .
H16A H 1.2823 -0.2518 0.0653 0.037 Uiso 1 1 calc R . .
H16B H 1.1813 -0.2780 0.0411 0.037 Uiso 1 1 calc R . .
C21 C 0.7768(3) 0.0515(2) 0.3006(2) 0.0252(6) Uani 1 1 d . . .
H21A H 0.7680 0.1038 0.3410 0.030 Uiso 1 1 calc R . .
H21B H 0.8310 0.0696 0.2437 0.030 Uiso 1 1 calc R . .
C22 C 0.6546(3) 0.0858(3) 0.2777(2) 0.0276(6) Uani 1 1 d . . .
H22A H 0.5940 0.0896 0.3343 0.033 Uiso 1 1 calc R . .
H22B H 0.6568 0.0234 0.2497 0.033 Uiso 1 1 calc R . .
C23 C 0.6182(3) 0.2067(3) 0.2125(2) 0.0320(7) Uani 1 1 d . . .
H23A H 0.5313 0.2368 0.2136 0.038 Uiso 1 1 calc R . .
H23B H 0.6339 0.2646 0.2340 0.038 Uiso 1 1 calc R . .
C24 C 0.6843(3) 0.2006(3) 0.1153(2) 0.0320(7) Uani 1 1 d . . .
H24A H 0.6613 0.1497 0.0917 0.038 Uiso 1 1 calc R . .
H24B H 0.7712 0.1616 0.1154 0.038 Uiso 1 1 calc R . .
C25 C 0.6600(3) 0.3220(3) 0.0512(2) 0.0302(6) Uani 1 1 d . . .
H25A H 0.6803 0.3745 0.0754 0.036 Uiso 1 1 calc R . .
H25B H 0.5739 0.3599 0.0483 0.036 Uiso 1 1 calc R . .
C31 C 0.7684(2) -0.3233(2) 0.41789(18) 0.0205(5) Uani 1 1 d . . .
F32 F 0.57980(15) -0.16643(16) 0.43027(13) 0.0350(4) Uani 1 1 d . . .
C32 C 0.6553(3) -0.2745(3) 0.4663(2) 0.0246(6) Uani 1 1 d . . .
F33 F 0.50159(18) -0.27366(19) 0.59463(14) 0.0460(5) Uani 1 1 d . . .
C33 C 0.6124(3) -0.3280(3) 0.5507(2) 0.0308(7) Uani 1 1 d . . .
F34 F 0.6442(2) -0.4924(2) 0.67337(14) 0.0588(6) Uani 1 1 d . . .
C34 C 0.6844(3) -0.4381(3) 0.5908(2) 0.0367(8) Uani 1 1 d . . .
F35 F 0.8680(2) -0.59959(19) 0.58307(16) 0.0546(6) Uani 1 1 d . . .
C35 C 0.7976(3) -0.4917(3) 0.5454(2) 0.0335(7) Uani 1 1 d . . .
F36 F 0.94948(16) -0.49147(16) 0.41957(13) 0.0354(4) Uani 1 1 d . . .
C36 C 0.8367(3) -0.4340(3) 0.46100(19) 0.0250(6) Uani 1 1 d . . .
C41 C 0.6707(3) -0.2780(3) 0.1679(2) 0.0288(6) Uani 1 1 d . . .
C42 C 0.6100(3) -0.1582(3) 0.1663(3) 0.0457(9) Uani 1 1 d . . .
H42A H 0.6359 -0.1175 0.1941 0.055 Uiso 1 1 calc R . .
C43 C 0.5108(4) -0.0953(4) 0.1244(3) 0.0564(11) Uani 1 1 d . . .
H43A H 0.4690 -0.0122 0.1237 0.068 Uiso 1 1 calc R . .
C44 C 0.4739(3) -0.1542(4) 0.0843(3) 0.0501(10) Uani 1 1 d . . .
H44A H 0.4080 -0.1116 0.0537 0.060 Uiso 1 1 calc R . .
C45 C 0.5323(3) -0.2742(4) 0.0885(3) 0.0573(12) Uani 1 1 d . . .
H45A H 0.5034 -0.3156 0.0640 0.069 Uiso 1 1 calc R . .
C46 C 0.6318(3) -0.3364(4) 0.1274(3) 0.0453(9) Uani 1 1 d . . .
H46A H 0.6741 -0.4192 0.1266 0.054 Uiso 1 1 calc R . .
C51 C 0.7707(3) -0.4880(3) 0.2964(2) 0.0294(6) Uani 1 1 d . . .
C52 C 0.6572(3) -0.4740(3) 0.3480(2) 0.0413(8) Uani 1 1 d . . .
H52A H 0.5936 -0.3984 0.3402 0.050 Uiso 1 1 calc R . .
C53 C 0.6367(4) -0.5700(4) 0.4108(3) 0.0546(11) Uani 1 1 d . . .
H53A H 0.5587 -0.5602 0.4451 0.066 Uiso 1 1 calc R . .
C54 C 0.7275(5) -0.6785(4) 0.4238(3) 0.0585(12) Uani 1 1 d . . .
H54A H 0.7131 -0.7435 0.4677 0.070 Uiso 1 1 calc R . .
C55 C 0.8391(4) -0.6934(4) 0.3735(3) 0.0571(11) Uani 1 1 d . . .
H55A H 0.9022 -0.7690 0.3825 0.069 Uiso 1 1 calc R . .
C56 C 0.8615(3) -0.5987(3) 0.3089(3) 0.0419(8) Uani 1 1 d . . .
H56A H 0.9392 -0.6104 0.2735 0.050 Uiso 1 1 calc R . .
C61 C 1.0016(2) -0.1134(2) 0.34121(19) 0.0224(5) Uani 1 1 d . . .
C62 C 1.0251(3) -0.0476(3) 0.3866(2) 0.0316(7) Uani 1 1 d . . .
H62A H 0.9618 -0.0002 0.4258 0.038 Uiso 1 1 calc R . .
C63 C 1.1397(3) -0.0504(3) 0.3752(2) 0.0381(8) Uani 1 1 d . . .
H63A H 1.1548 -0.0050 0.4065 0.046 Uiso 1 1 calc R . .
C64 C 1.2318(3) -0.1194(3) 0.3183(2) 0.0382(8) Uani 1 1 d . . .
H64A H 1.3104 -0.1213 0.3102 0.046 Uiso 1 1 calc R . .
C65 C 1.2106(3) -0.1855(3) 0.2732(2) 0.0342(7) Uani 1 1 d . . .
H65A H 1.2746 -0.2333 0.2346 0.041 Uiso 1 1 calc R . .
C66 C 1.0954(3) -0.1824(3) 0.2841(2) 0.0274(6) Uani 1 1 d . . .
H66A H 1.0808 -0.2277 0.2525 0.033 Uiso 1 1 calc R . .
C71 C 0.7966(2) -0.1167(2) 0.47680(18) 0.0216(5) Uani 1 1 d . . .
C72 C 0.6885(3) -0.0381(3) 0.51531(19) 0.0245(6) Uani 1 1 d . . .
H72A H 0.6428 0.0308 0.4778 0.029 Uiso 1 1 calc R . .
C73 C 0.6475(3) -0.0601(3) 0.6081(2) 0.0301(6) Uani 1 1 d . . .
H73A H 0.5739 -0.0057 0.6340 0.036 Uiso 1 1 calc R . .
C74 C 0.7125(3) -0.1604(3) 0.6633(2) 0.0331(7) Uani 1 1 d . . .
H74A H 0.6834 -0.1755 0.7268 0.040 Uiso 1 1 calc R . .
C75 C 0.8205(3) -0.2389(3) 0.6258(2) 0.0338(7) Uani 1 1 d . . .
H75A H 0.8660 -0.3075 0.6636 0.041 Uiso 1 1 calc R . .
C76 C 0.8623(3) -0.2173(3) 0.5330(2) 0.0275(6) Uani 1 1 d . . .
H76A H 0.9362 -0.2716 0.5075 0.033 Uiso 1 1 calc R . .
C100 C 0.8869(6) 0.8833(5) -0.1206(5) 0.0855(18) Uani 1 1 d . . .
H10A H 0.8773 0.9434 -0.1778 0.103 Uiso 1 1 calc R . .
H10B H 0.8838 0.9234 -0.0735 0.103 Uiso 1 1 calc R . .
Cl10 Cl 0.76939(13) 0.83422(14) -0.08842(13) 0.0979(5) Uani 1 1 d . . .
Cl11 Cl 1.02480(14) 0.77053(14) -0.13642(13) 0.0929(5) Uani 1 1 d . . .
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
Pt1 C1 1.986(3) . ?
Pt1 C31 2.050(3) . ?
Pt1 P1 2.2941(7) . ?
Pt1 P2 2.2997(7) . ?
Pt1 Pt1 10.2928(2) 2_755 ?
P1 C51 1.816(3) . ?
P1 C41 1.824(3) . ?
P1 C11 1.826(3) . ?
C1 C2 1.212(4) . ?
P2 C61 1.815(3) . ?
P2 C71 1.817(3) . ?
P2 C21 1.828(3) . ?
C2 C3 1.362(4) . ?
C3 C3 1.206(6) 2_755 ?
C11 C12 1.527(4) . ?
C12 C13 1.518(4) . ?
C13 C14 1.528(5) . ?
C14 C15 1.521(5) . ?
C15 C16 1.527(4) . ?
C16 C25 1.528(4) 2_755 ?
C21 C22 1.528(4) . ?
C22 C23 1.531(4) . ?
C23 C24 1.520(4) . ?
C24 C25 1.524(4) . ?
C25 C16 1.528(4) 2_755 ?
C31 C32 1.377(4) . ?
C31 C36 1.380(4) . ?
F32 C32 1.356(3) . ?
C32 C33 1.370(4) . ?
F33 C33 1.345(4) . ?
C33 C34 1.375(5) . ?
F34 C34 1.343(4) . ?
C34 C35 1.371(5) . ?
F35 C35 1.339(4) . ?
C35 C36 1.376(4) . ?
F36 C36 1.356(3) . ?
C41 C42 1.369(5) . ?
C41 C46 1.385(5) . ?
C42 C43 1.391(5) . ?
C43 C44 1.369(6) . ?
C44 C45 1.362(6) . ?
C45 C46 1.368(5) . ?
C51 C56 1.382(5) . ?
C51 C52 1.392(5) . ?
C52 C53 1.387(5) . ?
C53 C54 1.365(7) . ?
C54 C55 1.365(6) . ?
C55 C56 1.393(5) . ?
C61 C66 1.390(4) . ?
C61 C62 1.391(4) . ?
C62 C63 1.385(4) . ?
C63 C64 1.381(5) . ?
C64 C65 1.373(5) . ?
C65 C66 1.393(4) . ?
C71 C72 1.391(4) . ?
C71 C76 1.392(4) . ?
C72 C73 1.385(4) . ?
C73 C74 1.379(5) . ?
C74 C75 1.385(5) . ?
C75 C76 1.386(4) . ?
C100 Cl11 1.721(6) . ?
C100 Cl10 1.726(6) . ?
