#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:59:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179043 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300564.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_4300564
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051548f
_journal_year                    2006
_chemical_formula_moiety         'C50 H40 P2 Pt, C6 H6'
_chemical_formula_sum            'C56 H46 P2 Pt'
_chemical_formula_weight         975.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.8910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2507(7)
_cell_length_b                   16.5061(9)
_cell_length_c                   20.4959(11)
_cell_measurement_temperature    193(2)
_cell_volume                     4386.6(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.478
_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/n'
_cod_database_code               4300564
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Pt Pt 0.425131(10) 0.105753(7) 0.254001(6) 0.01961(5) Uani 1 1 d . . .
P1 P 0.32853(7) 0.01290(5) 0.29655(4) 0.02296(19) Uani 1 1 d . . .
P2 P 0.44918(7) 0.05473(5) 0.15437(4) 0.02195(19) Uani 1 1 d . . .
C1 C 0.4584(3) 0.20351(19) 0.31621(16) 0.0243(7) Uani 1 1 d . . .
C2 C 0.4956(3) 0.21675(19) 0.26434(16) 0.0227(7) Uani 1 1 d . . .
C11 C 0.4463(3) 0.2404(2) 0.37903(16) 0.0243(8) Uani 1 1 d . . .
C12 C 0.4122(3) 0.3198(2) 0.38076(18) 0.0349(9) Uani 1 1 d . . .
H12 H 0.3946 0.3500 0.3406 0.042 Uiso 1 1 calc R . .
C13 C 0.4037(4) 0.3554(3) 0.4407(2) 0.0515(12) Uani 1 1 d . . .
H13 H 0.3787 0.4092 0.4411 0.062 Uiso 1 1 calc R . .
C14 C 0.4311(4) 0.3134(3) 0.4991(2) 0.0532(13) Uani 1 1 d . . .
H14 H 0.4270 0.3387 0.5402 0.064 Uiso 1 1 calc R . .
C15 C 0.4645(4) 0.2344(3) 0.49857(19) 0.0494(13) Uani 1 1 d . . .
H15 H 0.4828 0.2050 0.5392 0.059 Uiso 1 1 calc R . .
C16 C 0.4715(3) 0.1977(2) 0.43875(17) 0.0368(9) Uani 1 1 d . . .
H16 H 0.4936 0.1429 0.4386 0.044 Uiso 1 1 calc R . .
C21 C 0.5636(3) 0.2714(2) 0.23723(16) 0.0234(7) Uani 1 1 d . . .
C22 C 0.6492(3) 0.3058(2) 0.27969(18) 0.0312(8) Uani 1 1 d . . .
H22 H 0.6617 0.2945 0.3261 0.037 Uiso 1 1 calc R . .
C23 C 0.7156(3) 0.3559(2) 0.2548(2) 0.0376(9) Uani 1 1 d . . .
H23 H 0.7737 0.3784 0.2842 0.045 Uiso 1 1 calc R . .
C24 C 0.6984(3) 0.3737(2) 0.1879(2) 0.0386(10) Uani 1 1 d . . .
H24 H 0.7442 0.4084 0.1710 0.046 Uiso 1 1 calc R . .
C25 C 0.6143(4) 0.3406(2) 0.14562(19) 0.0394(10) Uani 1 1 d . . .
H25 H 0.6016 0.3533 0.0994 0.047 Uiso 1 1 calc R . .
C26 C 0.5483(3) 0.2894(2) 0.16952(17) 0.0310(8) Uani 1 1 d . . .
H26 H 0.4916 0.2660 0.1394 0.037 Uiso 1 1 calc R . .
C31 C 0.3124(3) 0.0332(2) 0.38228(17) 0.0264(8) Uani 1 1 d . . .
C32 C 0.2508(3) 0.0981(2) 0.39283(19) 0.0331(9) Uani 1 1 d . . .
H32 H 0.2164 0.1293 0.3560 0.040 Uiso 1 1 calc R . .
C33 C 0.2392(3) 0.1177(3) 0.4568(2) 0.0424(10) Uani 1 1 d . . .
H33 H 0.1967 0.1620 0.4635 0.051 Uiso 1 1 calc R . .
C34 C 0.2893(4) 0.0732(3) 0.5102(2) 0.0447(11) Uani 1 1 d . . .
H34 H 0.2808 0.0863 0.5539 0.054 Uiso 1 1 calc R . .
C35 C 0.3512(4) 0.0100(3) 0.5008(2) 0.0494(12) Uani 1 1 d . . .
H35 H 0.3866 -0.0201 0.5380 0.059 Uiso 1 1 calc R . .
C36 C 0.3627(3) -0.0106(2) 0.43650(18) 0.0385(10) Uani 1 1 d . . .
H36 H 0.4054 -0.0550 0.4302 0.046 Uiso 1 1 calc R . .
C41 C 0.3736(3) -0.0920(2) 0.30101(17) 0.0277(8) Uani 1 1 d . . .
C42 C 0.4797(3) -0.1044(2) 0.30760(19) 0.0321(8) Uani 1 1 d . . .
H42 H 0.5250 -0.0593 0.3112 0.039 Uiso 1 1 calc R . .
C43 C 0.5193(3) -0.1828(2) 0.3089(2) 0.0399(10) Uani 1 1 d . . .
H43 H 0.5914 -0.1909 0.3136 0.048 Uiso 1 1 calc R . .
C44 C 0.4542(4) -0.2482(2) 0.3032(2) 0.0411(10) Uani 1 1 d . . .
H44 H 0.4815 -0.3015 0.3036 0.049 Uiso 1 1 calc R . .
C45 C 0.3494(4) -0.2373(2) 0.2969(2) 0.0412(10) Uani 1 1 d . . .
H45 H 0.3047 -0.2828 0.2929 0.049 Uiso 1 1 calc R . .
C46 C 0.3094(3) -0.1593(2) 0.29646(19) 0.0344(9) Uani 1 1 d . . .
H46 H 0.2374 -0.1519 0.2930 0.041 Uiso 1 1 calc R . .
C51 C 0.1929(3) 0.0073(2) 0.25347(17) 0.0252(8) Uani 1 1 d . . .
C52 C 0.1149(3) -0.0227(2) 0.28308(19) 0.0324(9) Uani 1 1 d . . .
H52 H 0.1317 -0.0423 0.3276 0.039 Uiso 1 1 calc R . .
C53 C 0.0136(3) -0.0243(2) 0.2489(2) 0.0423(10) Uani 1 1 d . . .
H53 H -0.0387 -0.0455 0.2696 0.051 Uiso 1 1 calc R . .
C54 C -0.0113(3) 0.0051(2) 0.1845(2) 0.0416(10) Uani 1 1 d . . .
H54 H -0.0810 0.0044 0.1611 0.050 Uiso 1 1 calc R . .
C55 C 0.0639(3) 0.0353(2) 0.1540(2) 0.0395(10) Uani 1 1 d . . .
H55 H 0.0464 0.0549 0.1095 0.047 Uiso 1 1 calc R . .
C56 C 0.1653(3) 0.0369(2) 0.18847(18) 0.0297(8) Uani 1 1 d . . .
H56 H 0.2170 0.0585 0.1675 0.036 Uiso 1 1 calc R . .
C61 C 0.3493(3) 0.0866(2) 0.08338(17) 0.0264(8) Uani 1 1 d . . .
C62 C 0.2970(3) 0.1588(2) 0.08851(18) 0.0319(9) Uani 1 1 d . . .
H62 H 0.3165 0.1913 0.1273 0.038 Uiso 1 1 calc R . .
C63 C 0.2175(3) 0.1838(3) 0.03806(19) 0.0413(10) Uani 1 1 d . . .
H63 H 0.1827 0.2333 0.0421 0.050 Uiso 1 1 calc R . .
C64 C 0.1887(4) 0.1364(3) -0.0186(2) 0.0493(12) Uani 1 1 d . . .
H64 H 0.1328 0.1529 -0.0529 0.059 Uiso 1 1 calc R . .
C65 C 0.2407(4) 0.0654(3) -0.02530(19) 0.0478(12) Uani 1 1 d . . .
H65 H 0.2216 0.0335 -0.0645 0.057 Uiso 1 1 calc R . .
C66 C 0.3212(3) 0.0409(3) 0.02555(17) 0.0370(9) Uani 1 1 d . . .
H66 H 0.3574 -0.0077 0.0207 0.044 Uiso 1 1 calc R . .
C71 C 0.4573(3) -0.0542(2) 0.13881(16) 0.0273(8) Uani 1 1 d . . .
C72 C 0.3741(3) -0.1031(2) 0.14356(18) 0.0340(9) Uani 1 1 d . . .
H72 H 0.3142 -0.0795 0.1543 0.041 Uiso 1 1 calc R . .
C73 C 0.3768(4) -0.1858(2) 0.13287(19) 0.0411(10) Uani 1 1 d . . .
H73 H 0.3192 -0.2186 0.1363 0.049 Uiso 1 1 calc R . .
C74 C 0.4630(4) -0.2199(3) 0.1173(2) 0.0483(12) Uani 1 1 d . . .
H74 H 0.4651 -0.2767 0.1103 0.058 Uiso 1 1 calc R . .
C75 C 0.5463(4) -0.1731(3) 0.1116(2) 0.0463(11) Uani 1 1 d . . .
H75 H 0.6055 -0.1977 0.1006 0.056 Uiso 1 1 calc R . .
C76 C 0.5443(3) -0.0890(2) 0.12193(18) 0.0353(9) Uani 1 1 d . . .
H76 H 0.6015 -0.0563 0.1175 0.042 Uiso 1 1 calc R . .
C81 C 0.5684(3) 0.0935(2) 0.13435(17) 0.0265(8) Uani 1 1 d . . .
C82 C 0.6558(3) 0.0985(2) 0.18563(19) 0.0369(9) Uani 1 1 d . . .
H82 H 0.6530 0.0779 0.2285 0.044 Uiso 1 1 calc R . .
C83 C 0.7452(3) 0.1326(3) 0.1754(2) 0.0467(11) Uani 1 1 d . . .
H83 H 0.8033 0.1364 0.2112 0.056 Uiso 1 1 calc R . .
C84 C 0.7514(4) 0.1616(3) 0.1129(2) 0.0504(12) Uani 1 1 d . . .
H84 H 0.8137 0.1850 0.1056 0.061 Uiso 1 1 calc R . .
C85 C 0.6669(4) 0.1562(3) 0.0613(2) 0.0449(11) Uani 1 1 d . . .
H85 H 0.6710 0.1758 0.0183 0.054 Uiso 1 1 calc R . .
C86 C 0.5761(3) 0.1225(2) 0.07157(18) 0.0327(9) Uani 1 1 d . . .
H86 H 0.5183 0.1190 0.0355 0.039 Uiso 1 1 calc R . .
C1S C 0.5685(5) -0.4327(3) 0.0938(3) 0.0739(17) Uani 1 1 d . . .
H1S H 0.5124 -0.4619 0.1048 0.089 Uiso 1 1 calc R . .
C2S C 0.6531(6) -0.4199(3) 0.1406(3) 0.0760(19) Uani 1 1 d . . .
H2S H 0.6577 -0.4411 0.1842 0.091 Uiso 1 1 calc R . .
C3S C 0.7329(6) -0.3768(3) 0.1260(3) 0.0753(19) Uani 1 1 d . . .
H3S H 0.7923 -0.3676 0.1600 0.090 Uiso 1 1 calc R . .
C4S C 0.7297(5) -0.3469(3) 0.0648(3) 0.0664(15) Uani 1 1 d . . .
H4S H 0.7862 -0.3168 0.0554 0.080 Uiso 1 1 calc R . .
C5S C 0.6439(6) -0.3602(4) 0.0159(3) 0.0812(19) Uani 1 1 d . . .
H5S H 0.6400 -0.3396 -0.0278 0.097 Uiso 1 1 calc R . .
C6S C 0.5614(5) -0.4048(4) 0.0314(3) 0.0813(19) Uani 1 1 d . . .
H6S H 0.5014 -0.4151 -0.0018 0.098 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
Pt C1 2.047(3) . ?
Pt C2 2.048(3) . ?
Pt P1 2.2820(9) . ?
Pt P2 2.2910(8) . ?
P1 C41 1.828(3) . ?
P1 C51 1.834(4) . ?
P1 C31 1.844(4) . ?
P2 C81 1.828(4) . ?
P2 C61 1.831(4) . ?
P2 C71 1.833(3) . ?
C1 C2 1.280(5) . ?
C1 C11 1.462(4) . ?
C2 C21 1.463(5) . ?
C11 C12 1.390(5) . ?
C11 C16 1.392(5) . ?
C12 C13 1.386(5) . ?
C13 C14 1.367(7) . ?
C14 C15 1.378(7) . ?
C15 C16 1.388(5) . ?
C21 C26 1.393(5) . ?
C21 C22 1.399(5) . ?
C22 C23 1.380(5) . ?
C23 C24 1.374(5) . ?
C24 C25 1.376(6) . ?
C25 C26 1.377(5) . ?
C31 C36 1.377(5) . ?
C31 C32 1.391(5) . ?
C32 C33 1.389(5) . ?
C33 C34 1.372(6) . ?
C34 C35 1.365(6) . ?
C35 C36 1.399(5) . ?
C41 C46 1.389(5) . ?
C41 C42 1.400(5) . ?
C42 C43 1.394(5) . ?
C43 C44 1.373(6) . ?
C44 C45 1.380(6) . ?
C45 C46 1.392(5) . ?
C51 C52 1.394(5) . ?
C51 C56 1.395(5) . ?
C52 C53 1.380(6) . ?
C53 C54 1.381(6) . ?
C54 C55 1.374(6) . ?
C55 C56 1.383(5) . ?
C61 C66 1.390(5) . ?
C61 C62 1.394(5) . ?
C62 C63 1.378(5) . ?
C63 C64 1.386(6) . ?
C64 C65 1.381(6) . ?
C65 C66 1.389(6) . ?
C71 C72 1.386(5) . ?
C71 C76 1.394(5) . ?
C72 C73 1.383(5) . ?
C73 C74 1.370(6) . ?
C74 C75 1.372(6) . ?
C75 C76 1.406(5) . ?
C81 C86 1.396(5) . ?
C81 C82 1.397(5) . ?
C82 C83 1.366(6) . ?
C83 C84 1.386(6) . ?
C84 C85 1.375(6) . ?
C85 C86 1.380(6) . ?
C1S C2S 1.333(8) . ?
C1S C6S 1.345(8) . ?
C2S C3S 1.357(8) . ?
C3S C4S 1.342(7) . ?
C4S C5S 1.370(8) . ?
C5S C6S 1.407(9) . ?
