#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/00/7100099.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_7100099
loop_
_publ_author_name
'John Moss'
'Katja Dralle'
'Nastassia L. Jaffa'
'le Roex,Tanya'
'Akella Sivaramakrishna'
'Susan Travis'
'Nicholas D. Watermeyer'
_publ_section_title
;
A new route to metallacycloalkanes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504747a
_journal_year                    2005
_chemical_formula_moiety         'C42 H40 P2 Pt'
_chemical_formula_sum            'C42 H40 P2 Pt'
_chemical_formula_weight         801.77
_chemical_melting_point          441.1(10)
_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                94.0010(10)
_cell_angle_beta                 106.2610(10)
_cell_angle_gamma                103.1610(10)
_cell_formula_units_Z            2
_cell_length_a                   10.14050(10)
_cell_length_b                   10.3988(2)
_cell_length_c                   17.2796(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1685.81(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.580
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '167-169%C' was changed to
'441.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7100099
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 0.052479(15) -0.361616(13) 0.232315(8) 0.01186(5) Uani 1 1 d . . .
P1 P 0.22580(9) -0.19815(9) 0.32900(6) 0.01311(19) Uani 1 1 d . . .
C1 C 0.1118(4) -0.4919(3) 0.3184(2) 0.0152(7) Uani 1 1 d . . .
H1A H 0.1967 -0.5159 0.3106 0.018 Uiso 1 1 calc R . .
H1B H 0.1421 -0.4398 0.3734 0.018 Uiso 1 1 calc R . .
P2 P 0.00036(9) -0.23010(9) 0.13302(5) 0.01303(19) Uani 1 1 d . . .
C2 C 0.0051(4) -0.6212(4) 0.3189(2) 0.0198(8) Uani 1 1 d . . .
H2A H -0.0132 -0.6821 0.2682 0.024 Uiso 1 1 calc R . .
H2B H 0.0477 -0.6648 0.3653 0.024 Uiso 1 1 calc R . .
C3 C -0.1347(4) -0.6022(4) 0.3254(3) 0.0243(9) Uani 1 1 d . . .
H3 H -0.1517 -0.6110 0.3763 0.029 Uiso 1 1 calc R . .
C4 C -0.2363(4) -0.5743(4) 0.2668(3) 0.0249(9) Uani 1 1 d . . .
H4 H -0.3175 -0.5642 0.2813 0.030 Uiso 1 1 calc R . .
C5 C -0.2402(4) -0.5567(4) 0.1809(3) 0.0241(9) Uani 1 1 d . . .
H5A H -0.2835 -0.4818 0.1669 0.029 Uiso 1 1 calc R . .
H5B H -0.3057 -0.6381 0.1452 0.029 Uiso 1 1 calc R . .
C6 C -0.1023(4) -0.5302(3) 0.1587(2) 0.0174(8) Uani 1 1 d . . .
H6A H -0.1227 -0.5161 0.1009 0.021 Uiso 1 1 calc R . .
H6B H -0.0638 -0.6096 0.1647 0.021 Uiso 1 1 calc R . .
C7 C 0.3862(4) -0.2583(3) 0.3639(2) 0.0170(8) Uani 1 1 d . . .
C8 C 0.4445(4) -0.2943(4) 0.3040(2) 0.0218(8) Uani 1 1 d . . .
H8 H 0.4034 -0.2830 0.2491 0.026 Uiso 1 1 calc R . .
C9 C 0.5618(4) -0.3463(4) 0.3241(3) 0.0256(9) Uani 1 1 d . . .
H9 H 0.6038 -0.3668 0.2836 0.031 Uiso 1 1 calc R . .
C10 C 0.6177(4) -0.3682(4) 0.4031(3) 0.0307(10) Uani 1 1 d . . .
H10 H 0.6957 -0.4074 0.4163 0.037 Uiso 1 1 calc R . .
C11 C 0.5609(4) -0.3337(4) 0.4630(3) 0.0295(10) Uani 1 1 d . . .
H11 H 0.6002 -0.3486 0.5173 0.035 Uiso 1 1 calc R . .
C12 C 0.4456(4) -0.2767(4) 0.4436(2) 0.0222(8) Uani 1 1 d . . .
H12 H 0.4080 -0.2507 0.4850 0.027 Uiso 1 1 calc R . .
C13 C 0.1745(4) -0.1625(3) 0.4199(2) 0.0150(7) Uani 1 1 d . . .
C14 C 0.2586(4) -0.0568(4) 0.4812(2) 0.0192(8) Uani 1 1 d . . .
H14 H 0.3462 -0.0058 0.4770 0.023 Uiso 1 1 calc R . .
C15 C 0.2156(4) -0.0261(4) 0.5478(2) 0.0211(8) Uani 1 1 d . . .
H15 H 0.2734 0.0458 0.5891 0.025 Uiso 1 1 calc R . .
C16 C 0.0888(4) -0.0999(4) 0.5544(2) 0.0260(9) Uani 1 1 d . . .
H16 H 0.0593 -0.0787 0.6002 0.031 Uiso 1 1 calc R . .
C17 C 0.0043(4) -0.2047(4) 0.4945(2) 0.0234(9) Uani 1 1 d . . .
H17 H -0.0825 -0.2559 0.4995 0.028 Uiso 1 1 calc R . .
C18 C 0.0460(4) -0.2352(4) 0.4272(2) 0.0179(8) Uani 1 1 d . . .
H18 H -0.0132 -0.3063 0.3858 0.022 Uiso 1 1 calc R . .
C19 C 0.2997(4) -0.0259(3) 0.3143(2) 0.0138(7) Uani 1 1 d . . .
C20 C 0.2152(4) 0.0640(3) 0.3088(2) 0.0178(8) Uani 1 1 d . . .
H20 H 0.1201 0.0338 0.3099 0.021 Uiso 1 1 calc R . .
C21 C 0.2674(4) 0.1960(4) 0.3017(2) 0.0237(9) Uani 1 1 d . . .
H21 H 0.2077 0.2553 0.2971 0.028 Uiso 1 1 calc R . .
C22 C 0.4065(4) 0.2420(4) 0.3012(2) 0.0245(9) Uani 1 1 d . . .
H22 H 0.4429 0.3332 0.2973 0.029 Uiso 1 1 calc R . .
C23 C 0.4917(4) 0.1552(4) 0.3063(3) 0.0253(9) Uani 1 1 d . . .
H23 H 0.5870 0.1864 0.3057 0.030 Uiso 1 1 calc R . .
C24 C 0.4384(4) 0.0209(4) 0.3125(2) 0.0193(8) Uani 1 1 d . . .
H24 H 0.4975 -0.0386 0.3154 0.023 Uiso 1 1 calc R . .
C25 C -0.0784(4) -0.0963(3) 0.1558(2) 0.0149(7) Uani 1 1 d . . .
C26 C -0.1413(4) -0.1076(4) 0.2181(2) 0.0184(8) Uani 1 1 d . . .
H26 H -0.1316 -0.1762 0.2511 0.022 Uiso 1 1 calc R . .
C27 C -0.2177(4) -0.0183(4) 0.2314(2) 0.0212(8) Uani 1 1 d . . .
H27 H -0.2616 -0.0272 0.2733 0.025 Uiso 1 1 calc R . .
C28 C -0.2315(4) 0.0844(4) 0.1846(2) 0.0261(9) Uani 1 1 d . . .
H28 H -0.2830 0.1460 0.1947 0.031 Uiso 1 1 calc R . .
C29 C -0.1691(4) 0.0949(4) 0.1232(2) 0.0219(8) Uani 1 1 d . . .
H29 H -0.1768 0.1650 0.0912 0.026 Uiso 1 1 calc R . .
C30 C -0.0949(4) 0.0042(4) 0.1075(2) 0.0200(8) Uani 1 1 d . . .
H30 H -0.0553 0.0108 0.0638 0.024 Uiso 1 1 calc R . .
C31 C 0.1624(4) -0.1621(4) 0.1065(2) 0.0163(8) Uani 1 1 d . . .
C32 C 0.2311(4) -0.2563(4) 0.0879(2) 0.0223(8) Uani 1 1 d . . .
H32 H 0.1893 -0.3482 0.0868 0.027 Uiso 1 1 calc R . .
C33 C 0.3593(4) -0.2189(5) 0.0709(2) 0.0282(10) Uani 1 1 d . . .
H33 H 0.4037 -0.2846 0.0572 0.034 Uiso 1 1 calc R . .
C34 C 0.4215(4) -0.0847(5) 0.0741(2) 0.0315(10) Uani 1 1 d . . .
H34 H 0.5097 -0.0579 0.0632 0.038 Uiso 1 1 calc R . .
C35 C 0.3564(4) 0.0095(4) 0.0931(2) 0.0299(10) Uani 1 1 d . . .
H35 H 0.4000 0.1013 0.0950 0.036 Uiso 1 1 calc R . .
C36 C 0.2263(4) -0.0272(4) 0.1097(2) 0.0207(8) Uani 1 1 d . . .
H36 H 0.1822 0.0390 0.1230 0.025 Uiso 1 1 calc R . .
C37 C -0.1329(4) -0.3036(3) 0.0338(2) 0.0148(7) Uani 1 1 d . . .
C38 C -0.2768(4) -0.3294(4) 0.0291(2) 0.0206(8) Uani 1 1 d . . .
H38 H -0.3025 -0.3091 0.0764 0.025 Uiso 1 1 calc R . .
C39 C -0.3820(4) -0.3838(4) -0.0434(2) 0.0225(8) Uani 1 1 d . . .
H39 H -0.4791 -0.4008 -0.0454 0.027 Uiso 1 1 calc R . .
C40 C -0.3471(4) -0.4137(4) -0.1132(2) 0.0242(9) Uani 1 1 d . . .
H40 H -0.4197 -0.4514 -0.1630 0.029 Uiso 1 1 calc R . .
C41 C -0.2052(4) -0.3883(4) -0.1099(2) 0.0259(9) Uani 1 1 d . . .
H41 H -0.1804 -0.4070 -0.1578 0.031 Uiso 1 1 calc R . .
C42 C -0.0992(4) -0.3356(4) -0.0369(2) 0.0206(8) Uani 1 1 d . . .
H42 H -0.0023 -0.3210 -0.0349 0.025 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
Pt1 C6 2.115(3) . ?
Pt1 C1 2.136(3) . ?
Pt1 P2 2.2896(9) . ?
Pt1 P1 2.3170(9) . ?
P1 C13 1.828(4) . ?
P1 C7 1.835(4) . ?
P1 C19 1.842(3) . ?
C1 C2 1.525(5) . ?
P2 C25 1.825(4) . ?
P2 C31 1.830(4) . ?
P2 C37 1.844(4) . ?
C2 C3 1.508(5) . ?
C3 C4 1.328(6) . ?
C4 C5 1.498(6) . ?
C5 C6 1.523(5) . ?
C7 C12 1.386(5) . ?
C7 C8 1.397(5) . ?
C8 C9 1.384(5) . ?
C9 C10 1.380(6) . ?
C10 C11 1.382(6) . ?
C11 C12 1.397(6) . ?
C13 C18 1.393(5) . ?
C13 C14 1.400(5) . ?
C14 C15 1.382(5) . ?
C15 C16 1.379(5) . ?
C16 C17 1.384(6) . ?
C17 C18 1.384(5) . ?
C19 C24 1.390(5) . ?
C19 C20 1.395(5) . ?
C20 C21 1.382(5) . ?
C21 C22 1.385(5) . ?
C22 C23 1.377(6) . ?
C23 C24 1.400(5) . ?
C25 C30 1.393(5) . ?
C25 C26 1.395(5) . ?
C26 C27 1.383(5) . ?
C27 C28 1.393(6) . ?
C28 C29 1.378(6) . ?
C29 C30 1.389(5) . ?
C31 C32 1.393(5) . ?
C31 C36 1.395(5) . ?
C32 C33 1.387(5) . ?
C33 C34 1.385(6) . ?
C34 C35 1.369(6) . ?
C35 C36 1.402(5) . ?
C37 C42 1.395(5) . ?
C37 C38 1.400(5) . ?
C38 C39 1.380(5) . ?
C39 C40 1.384(5) . ?
C40 C41 1.386(6) . ?
C41 C42 1.387(5) . ?
