#------------------------------------------------------------------------------
#$Date: 2018-08-20 00:04:18 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060999.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_4060999
loop_
_publ_author_name
'Zheng, Qinglin'
'Hampel, Frank'
'Gladysz, J. A.'
_publ_section_title
;
 Longitudinally Extended Molecular Wires Based upon
 PtC⋮CC⋮CC⋮CC⋮C Repeat Units:
 Iterative Syntheses of Functionalized Linear PtC8Pt, PtC8PtC8Pt,
 and PtC8PtC8PtC8Pt Assemblies
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5896
_journal_page_last               5899
_journal_paper_doi               10.1021/om049353n
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C98 H96 Cl2 O2 P4 Pt2'
_chemical_formula_weight         1890.71
_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                 113.2910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.20880(10)
_cell_length_b                   37.2486(3)
_cell_length_c                   11.55030(10)
_cell_measurement_temperature    173(2)
_cell_volume                     4429.41(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.418
_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               4060999
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
Pt1 Pt 0.890995(14) 0.132692(4) 0.143128(13) 0.02146(6) Uani 1 1 d . . .
P1 P 0.87911(10) 0.13601(3) -0.06125(10) 0.0215(2) Uani 1 1 d . . .
Cl1 Cl 1.03248(11) 0.18169(3) 0.21888(10) 0.0375(3) Uani 1 1 d . . .
C1 C 0.7752(4) 0.09202(11) 0.0863(4) 0.0281(9) Uani 1 1 d . . .
P2 P 0.89208(11) 0.12839(3) 0.34404(10) 0.0235(2) Uani 1 1 d . . .
C2 C 0.7031(4) 0.06642(13) 0.0535(4) 0.0353(11) Uani 1 1 d . . .
C3 C 0.6206(5) 0.03769(13) 0.0271(4) 0.0406(12) Uani 1 1 d . . .
C4 C 0.5448(5) 0.01354(14) 0.0107(4) 0.0447(13) Uani 1 1 d . . .
C11 C 0.7225(4) 0.15259(11) -0.1730(4) 0.0238(9) Uani 1 1 d . . .
C12 C 0.7102(4) 0.16688(13) -0.2878(4) 0.0379(11) Uani 1 1 d . . .
H12A H 0.7844 0.1685 -0.3079 0.045 Uiso 1 1 calc R . .
C13 C 0.5906(4) 0.17896(13) -0.3739(4) 0.0405(12) Uani 1 1 d . . .
H13A H 0.5845 0.1889 -0.4519 0.049 Uiso 1 1 calc R . .
C14 C 0.4809(4) 0.17680(13) -0.3479(4) 0.0388(11) Uani 1 1 d . . .
C15 C 0.4945(4) 0.16238(16) -0.2343(5) 0.0476(14) Uani 1 1 d . . .
H15A H 0.4198 0.1604 -0.2151 0.057 Uiso 1 1 calc R . .
C16 C 0.6141(4) 0.15047(15) -0.1454(4) 0.0358(11) Uani 1 1 d . . .
H16A H 0.6203 0.1410 -0.0668 0.043 Uiso 1 1 calc R . .
C21 C 0.8993(4) 0.09204(11) -0.1204(4) 0.0256(9) Uani 1 1 d . . .
C22 C 1.0015(5) 0.07057(13) -0.0450(4) 0.0373(11) Uani 1 1 d . . .
H22A H 1.0568 0.0785 0.0369 0.045 Uiso 1 1 calc R . .
C23 C 1.0235(6) 0.03753(14) -0.0886(5) 0.0511(14) Uani 1 1 d . . .
H23A H 1.0952 0.0234 -0.0370 0.061 Uiso 1 1 calc R . .
C24 C 0.9426(6) 0.02498(14) -0.2058(5) 0.0523(14) Uani 1 1 d . . .
C25 C 0.8413(6) 0.04631(14) -0.2802(5) 0.0516(14) Uani 1 1 d . . .
H25A H 0.7855 0.0381 -0.3615 0.062 Uiso 1 1 calc R . .
C26 C 0.8191(5) 0.07956(13) -0.2386(4) 0.0379(11) Uani 1 1 d . . .
H26A H 0.7485 0.0939 -0.2915 0.045 Uiso 1 1 calc R . .
C27 C 0.9664(7) -0.0111(2) -0.2540(7) 0.089(2) Uiso 1 1 d . . .
H27A H 1.0417 -0.0227 -0.1892 0.134 Uiso 1 1 calc R . .
H27B H 0.9832 -0.0075 -0.3303 0.134 Uiso 1 1 calc R . .
H27C H 0.8897 -0.0264 -0.2737 0.134 Uiso 1 1 calc R . .
C31 C 0.9945(4) 0.16467(11) -0.0921(4) 0.0236(9) Uani 1 1 d . . .
C32 C 0.9937(4) 0.20165(12) -0.0711(4) 0.0295(10) Uani 1 1 d . . .
H32A H 0.9365 0.2111 -0.0361 0.035 Uiso 1 1 calc R . .
C33 C 1.0744(4) 0.22467(12) -0.1001(4) 0.0315(10) Uani 1 1 d . . .
H33A H 1.0721 0.2497 -0.0851 0.038 Uiso 1 1 calc R . .
C34 C 1.1595(4) 0.21130(12) -0.1515(4) 0.0314(10) Uani 1 1 d . . .
C35 C 1.1606(4) 0.17464(12) -0.1712(4) 0.0310(10) Uani 1 1 d . . .
H35A H 1.2182 0.1652 -0.2056 0.037 Uiso 1 1 calc R . .
C36 C 1.0800(4) 0.15143(12) -0.1421(4) 0.0254(9) Uani 1 1 d . . .
H36A H 1.0830 0.1264 -0.1563 0.031 Uiso 1 1 calc R . .
C37 C 1.2454(5) 0.23631(14) -0.1882(5) 0.0497(14) Uani 1 1 d . . .
H37A H 1.2330 0.2610 -0.1660 0.075 Uiso 1 1 calc R . .
H37B H 1.2222 0.2347 -0.2792 0.075 Uiso 1 1 calc R . .
H37C H 1.3365 0.2294 -0.1430 0.075 Uiso 1 1 calc R . .
C41 C 0.7706(4) 0.09882(12) 0.3635(4) 0.0287(9) Uani 1 1 d . . .
C42 C 0.7766(5) 0.06224(13) 0.3442(4) 0.0396(12) Uani 1 1 d . . .
H42A H 0.8480 0.0528 0.3295 0.048 Uiso 1 1 calc R . .
C43 C 0.6813(6) 0.03958(15) 0.3461(5) 0.0555(15) Uani 1 1 d . . .
H43A H 0.6880 0.0146 0.3333 0.067 Uiso 1 1 calc R . .
C44 C 0.5745(6) 0.05246(18) 0.3665(5) 0.0581(16) Uani 1 1 d . . .
C45 C 0.5743(5) 0.08853(17) 0.3937(5) 0.0567(16) Uani 1 1 d . . .
H45A H 0.5061 0.0978 0.4141 0.068 Uiso 1 1 calc R . .
C46 C 0.6697(4) 0.11141(13) 0.3921(4) 0.0363(11) Uani 1 1 d . . .
H46A H 0.6662 0.1361 0.4109 0.044 Uiso 1 1 calc R . .
C51 C 0.8567(4) 0.17143(11) 0.3958(4) 0.0264(9) Uani 1 1 d . . .
C52 C 0.7490(4) 0.19027(13) 0.3115(4) 0.0367(11) Uani 1 1 d . . .
H52A H 0.7068 0.1820 0.2272 0.044 Uiso 1 1 calc R . .
C53 C 0.7035(5) 0.22057(13) 0.3492(5) 0.0392(11) Uani 1 1 d . . .
H53A H 0.6300 0.2329 0.2909 0.047 Uiso 1 1 calc R . .
C54 C 0.7641(5) 0.23326(12) 0.4714(4) 0.0356(11) Uani 1 1 d . . .
C55 C 0.8756(5) 0.21594(13) 0.5518(4) 0.0394(12) Uani 1 1 d . . .
H55A H 0.9221 0.2255 0.6337 0.047 Uiso 1 1 calc R . .
C56 C 0.9209(4) 0.18503(12) 0.5158(4) 0.0312(10) Uani 1 1 d . . .
H56A H 0.9959 0.1732 0.5736 0.037 Uiso 1 1 calc R . .
C57 C 0.7101(5) 0.26499(14) 0.5170(5) 0.0558(15) Uani 1 1 d . . .
H57A H 0.7663 0.2702 0.6050 0.084 Uiso 1 1 calc R . .
H57B H 0.6225 0.2593 0.5110 0.084 Uiso 1 1 calc R . .
H57C H 0.7064 0.2860 0.4647 0.084 Uiso 1 1 calc R . .
C61 C 1.0442(4) 0.11117(12) 0.4612(4) 0.0292(10) Uani 1 1 d . . .
C66 C 1.1545(4) 0.11008(15) 0.4364(5) 0.0460(13) Uani 1 1 d . . .
H66A H 1.1520 0.1188 0.3582 0.055 Uiso 1 1 calc R . .
C62 C 1.0509(5) 0.09719(14) 0.5751(4) 0.0409(12) Uani 1 1 d . . .
H62A H 0.9755 0.0972 0.5936 0.049 Uiso 1 1 calc R . .
C64 C 1.2765(5) 0.08253(14) 0.6384(5) 0.0477(13) Uani 1 1 d . . .
C63 C 1.1653(5) 0.08327(14) 0.6615(4) 0.0467(13) Uani 1 1 d . . .
H63A H 1.1674 0.0740 0.7389 0.056 Uiso 1 1 calc R . .
C65 C 1.2691(5) 0.09635(16) 0.5247(5) 0.0575(16) Uani 1 1 d . . .
H65A H 1.3448 0.0964 0.5067 0.069 Uiso 1 1 calc R . .
C17 C 0.3527(5) 0.19072(17) -0.4406(5) 0.0591(16) Uani 1 1 d . . .
H17A H 0.3629 0.1995 -0.5161 0.089 Uiso 1 1 calc R . .
H17B H 0.3233 0.2104 -0.4021 0.089 Uiso 1 1 calc R . .
H17C H 0.2884 0.1713 -0.4639 0.089 Uiso 1 1 calc R . .
C67 C 1.4016(5) 0.06757(17) 0.7333(6) 0.0696(19) Uani 1 1 d . . .
H67A H 1.3882 0.0593 0.8079 0.104 Uiso 1 1 calc R . .
H67B H 1.4685 0.0863 0.7579 0.104 Uiso 1 1 calc R . .
H67C H 1.4297 0.0473 0.6960 0.104 Uiso 1 1 calc R . .
C47 C 0.4623(7) 0.0280(2) 0.3554(7) 0.101(3) Uani 1 1 d . . .
H47A H 0.4811 0.0035 0.3364 0.151 Uiso 1 1 calc R . .
H47B H 0.3827 0.0366 0.2874 0.151 Uiso 1 1 calc R . .
H47C H 0.4505 0.0281 0.4351 0.151 Uiso 1 1 calc R . .
C10A C 1.3528(7) 0.1659(2) 0.1786(7) 0.099(3) Uiso 1 1 d . . .
H10A H 1.3649 0.1912 0.1945 0.148 Uiso 1 1 d R . .
H10B H 1.2616 0.1606 0.1398 0.148 Uiso 1 1 d R . .
H10C H 1.3910 0.1530 0.2567 0.148 Uiso 1 1 d R . .
C10B C 1.3296(16) 0.1202(5) 0.1496(16) 0.069(5) Uiso 0.411(6) 1 d P . .
O10B O 1.2734(11) 0.1018(3) 0.1881(11) 0.088(4) Uiso 0.411(6) 1 d P . .
C10C C 1.3995(8) 0.1142(2) 0.0625(8) 0.106(3) Uiso 1 1 d . . .
H10D H 1.4419 0.1084 0.0071 0.158 Uiso 1 1 d R . .
H10E H 1.4383 0.1007 0.1391 0.158 Uiso 1 1 d R . .
H10F H 1.3089 0.1083 0.0222 0.158 Uiso 1 1 d R . .
C11B C 1.4155(10) 0.1556(3) 0.0930(10) 0.063(3) Uiso 0.589(6) 1 d P . .
O11B O 1.4687(8) 0.1768(2) 0.0560(8) 0.090(3) Uiso 0.589(6) 1 d P . .
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 1.933(4) . ?
Pt1 P1 2.3145(10) . ?
Pt1 P2 2.3214(10) . ?
Pt1 Cl1 2.3483(10) . ?
Pt1 Pt1 12.7499(3) 3_655 ?
P1 C31 1.818(4) . ?
P1 C21 1.823(4) . ?
P1 C11 1.827(4) . ?
C1 C2 1.210(6) . ?
P2 C51 1.809(4) . ?
P2 C61 1.824(4) . ?
P2 C41 1.833(4) . ?
C2 C3 1.368(6) . ?
C3 C4 1.199(6) . ?
C4 C4 1.376(9) 3_655 ?
C11 C16 1.375(5) . ?
C11 C12 1.384(6) . ?
C12 C13 1.391(6) . ?
C13 C14 1.379(6) . ?
C14 C15 1.369(6) . ?
C14 C17 1.505(6) . ?
C15 C16 1.400(6) . ?
C21 C26 1.385(6) . ?
C21 C22 1.386(6) . ?
C22 C23 1.388(7) . ?
C23 C24 1.379(7) . ?
C24 C25 1.374(7) . ?
C24 C27 1.518(8) . ?
C25 C26 1.386(6) . ?
C31 C36 1.389(5) . ?
C31 C32 1.400(6) . ?
C32 C33 1.380(6) . ?
C33 C34 1.400(6) . ?
C34 C35 1.385(6) . ?
C34 C37 1.515(6) . ?
C35 C36 1.385(6) . ?
C41 C46 1.380(6) . ?
C41 C42 1.387(6) . ?
C42 C43 1.369(7) . ?
C43 C44 1.393(8) . ?
C44 C45 1.380(8) . ?
C44 C47 1.516(7) . ?
C45 C46 1.373(7) . ?
C51 C56 1.381(5) . ?
C51 C52 1.403(6) . ?
C52 C53 1.378(6) . ?
C53 C54 1.385(6) . ?
C54 C55 1.386(7) . ?
C54 C57 1.515(6) . ?
C55 C56 1.387(6) . ?
C61 C66 1.376(6) . ?
C61 C62 1.389(6) . ?
C66 C65 1.384(7) . ?
C62 C63 1.378(6) . ?
C64 C63 1.374(7) . ?
C64 C65 1.383(7) . ?
C64 C67 1.504(7) . ?
C10A C11B 1.472(13) . ?
C10A C10B 1.735(19) . ?
C10B O10B 1.134(18) . ?
C10B C10C 1.516(19) . ?
C10B C11B 1.90(2) . ?
C10C C11B 1.577(14) . ?
C11B O11B 1.168(12) . ?
