#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/08/4060805.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_4060805
loop_
_publ_author_name
'Filippou, Alexander C.'
'Portius, Peter'
'Philippopoulos, Athanassios I.'
_publ_section_title
;
  Molybdenum and Tungsten Germylyne Complexes of the general formula
  trans-[X(dppe)₂M≡Ge-(η¹-Cp^*^)] (X = Cl, Br, I; dppe =
  Ph₂PCH₂CH₂PPh₂; Cp^*^ = C₅Me₅); Syntheses, Molecular
  Structures and Bonding Features of the Germylyne Ligand
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om010785x
_journal_year                    2002
_chemical_formula_moiety         'C62 H63 Ge I P4 W, C7 H8'
_chemical_formula_sum            'C69 H71 Ge I P4 W'
_chemical_formula_weight         1407.48
_chemical_melting_point          494(1)
_chemical_name_common
;
 trans-[Iodo(bis(bis(diphenylphosphino)ethane)
 (η¹pentamethylcyclopentadienylgermylidyne)tungsten(0)
;
_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                97.24(2)
_cell_angle_beta                 96.58(2)
_cell_angle_gamma                103.31(2)
_cell_formula_units_Z            2
_cell_length_a                   10.592(2)
_cell_length_b                   16.287(3)
_cell_length_c                   17.928(3)
_cell_measurement_temperature    180(2)
_cell_volume                     2952.8(10)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.583
_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               4060805
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
C1 C 0.3230(6) 0.1029(4) 0.0800(3) 0.0218(14) Uani 1 1 d . . .
C2 C 0.4593(7) 0.1092(4) 0.0631(3) 0.0240(14) Uani 1 1 d . . .
C3 C 0.4768(7) 0.1531(4) 0.0031(3) 0.0262(15) Uani 1 1 d . . .
C4 C 0.3521(6) 0.1729(4) -0.0239(3) 0.0233(14) Uani 1 1 d . . .
C5 C 0.2624(6) 0.1424(4) 0.0189(3) 0.0218(14) Uani 1 1 d . . .
C6 C 0.2429(7) 0.0169(4) 0.0929(4) 0.0330(17) Uani 1 1 d . . .
H6A H 0.1559 0.0220 0.1031 0.040 Uiso 1 1 calc R . .
H6B H 0.2877 -0.0012 0.1365 0.040 Uiso 1 1 calc R . .
H6C H 0.2337 -0.0256 0.0475 0.040 Uiso 1 1 calc R . .
C7 C 0.5543(7) 0.0682(4) 0.1040(4) 0.0325(16) Uani 1 1 d . . .
H7A H 0.6377 0.0810 0.0840 0.039 Uiso 1 1 calc R . .
H7B H 0.5180 0.0062 0.0964 0.039 Uiso 1 1 calc R . .
H7C H 0.5691 0.0908 0.1585 0.039 Uiso 1 1 calc R . .
C8 C 0.5994(8) 0.1762(5) -0.0313(4) 0.0404(18) Uani 1 1 d . . .
H8A H 0.5842 0.2070 -0.0737 0.048 Uiso 1 1 calc R . .
H8B H 0.6249 0.1241 -0.0499 0.048 Uiso 1 1 calc R . .
H8C H 0.6698 0.2127 0.0073 0.048 Uiso 1 1 calc R . .
C9 C 0.3335(8) 0.2163(5) -0.0918(4) 0.0357(18) Uani 1 1 d . . .
H9A H 0.2438 0.2235 -0.0993 0.043 Uiso 1 1 calc R . .
H9B H 0.3485 0.1814 -0.1370 0.043 Uiso 1 1 calc R . .
H9C H 0.3961 0.2724 -0.0834 0.043 Uiso 1 1 calc R . .
C10 C 0.1162(6) 0.1391(4) 0.0077(4) 0.0288(15) Uani 1 1 d . . .
H10A H 0.0957 0.1686 -0.0349 0.035 Uiso 1 1 calc R . .
H10B H 0.0936 0.1673 0.0541 0.035 Uiso 1 1 calc R . .
H10C H 0.0653 0.0795 -0.0035 0.035 Uiso 1 1 calc R . .
C11 C 0.1825(6) 0.3924(4) 0.3420(3) 0.0191(13) Uani 1 1 d . . .
H11A H 0.2349 0.4179 0.3923 0.023 Uiso 1 1 calc R . .
H11B H 0.1210 0.4279 0.3296 0.023 Uiso 1 1 calc R . .
C12 C 0.1061(6) 0.3020(4) 0.3444(3) 0.0221(13) Uani 1 1 d . . .
H12A H 0.0316 0.2854 0.3023 0.027 Uiso 1 1 calc R . .
H12B H 0.0692 0.3013 0.3927 0.027 Uiso 1 1 calc R . .
C13 C 0.7226(6) 0.2196(4) 0.2918(3) 0.0216(14) Uani 1 1 d . . .
H13A H 0.7940 0.2473 0.3343 0.026 Uiso 1 1 calc R . .
H13B H 0.7431 0.1670 0.2678 0.026 Uiso 1 1 calc R . .
C14 C 0.7194(6) 0.2796(4) 0.2336(3) 0.0186(13) Uani 1 1 d . . .
H14A H 0.6805 0.2457 0.1830 0.022 Uiso 1 1 calc R . .
H14B H 0.8103 0.3104 0.2303 0.022 Uiso 1 1 calc R . .
C15 C 0.1779(6) 0.3801(4) 0.1800(3) 0.0174(12) Uani 1 1 d . . .
C16 C 0.2148(7) 0.3520(4) 0.1105(3) 0.0240(14) Uani 1 1 d . . .
H16 H 0.2927 0.3325 0.1098 0.029 Uiso 1 1 calc R . .
C17 C 0.1378(7) 0.3525(4) 0.0426(4) 0.0326(17) Uani 1 1 d . . .
H17 H 0.1656 0.3352 -0.0041 0.039 Uiso 1 1 calc R . .
C18 C 0.0211(7) 0.3776(5) 0.0414(4) 0.0380(19) Uani 1 1 d . . .
H18 H -0.0314 0.3770 -0.0054 0.046 Uiso 1 1 calc R . .
C19 C -0.0167(8) 0.4033(6) 0.1092(4) 0.049(2) Uani 1 1 d . . .
H19 H -0.0970 0.4198 0.1094 0.059 Uiso 1 1 calc R . .
C20 C 0.0617(6) 0.4055(4) 0.1784(4) 0.0287(15) Uani 1 1 d . . .
H20 H 0.0346 0.4246 0.2248 0.034 Uiso 1 1 calc R . .
C21 C 0.3697(6) 0.5054(3) 0.2773(3) 0.0154(12) Uani 1 1 d . . .
C22 C 0.3854(6) 0.5643(4) 0.3442(3) 0.0236(14) Uani 1 1 d . . .
H22 H 0.3492 0.5459 0.3871 0.028 Uiso 1 1 calc R . .
C23 C 0.4529(6) 0.6487(4) 0.3485(4) 0.0275(15) Uani 1 1 d . . .
H23 H 0.4617 0.6878 0.3940 0.033 Uiso 1 1 calc R . .
C24 C 0.5079(6) 0.6766(4) 0.2866(4) 0.0272(15) Uani 1 1 d . . .
H24 H 0.5552 0.7344 0.2899 0.033 Uiso 1 1 calc R . .
C25 C 0.4935(6) 0.6198(4) 0.2202(4) 0.0291(15) Uani 1 1 d . . .
H25 H 0.5307 0.6389 0.1778 0.035 Uiso 1 1 calc R . .
C26 C 0.4250(6) 0.5348(4) 0.2149(3) 0.0234(14) Uani 1 1 d . . .
H26 H 0.4156 0.4964 0.1690 0.028 Uiso 1 1 calc R . .
C27 C 0.0803(6) 0.1322(4) 0.2729(3) 0.0221(14) Uani 1 1 d . . .
C28 C 0.0202(6) 0.1491(5) 0.2035(3) 0.0285(15) Uani 1 1 d . . .
H28 H 0.0482 0.2039 0.1893 0.034 Uiso 1 1 calc R . .
C29 C -0.0773(7) 0.0883(5) 0.1568(4) 0.0369(18) Uani 1 1 d . . .
H29 H -0.1176 0.1020 0.1114 0.044 Uiso 1 1 calc R . .
C30 C -0.1174(8) 0.0080(5) 0.1747(4) 0.046(2) Uani 1 1 d . . .
H30 H -0.1852 -0.0340 0.1421 0.056 Uiso 1 1 calc R . .
C31 C -0.0579(8) -0.0110(5) 0.2405(5) 0.044(2) Uani 1 1 d . . .
H31 H -0.0843 -0.0669 0.2526 0.053 Uiso 1 1 calc R . .
C32 C 0.0399(7) 0.0502(4) 0.2897(4) 0.0306(16) Uani 1 1 d . . .
H32 H 0.0793 0.0357 0.3349 0.037 Uiso 1 1 calc R . .
C33 C 0.1900(6) 0.1778(4) 0.4277(3) 0.0225(14) Uani 1 1 d . . .
C34 C 0.0720(7) 0.1611(4) 0.4561(4) 0.0310(16) Uani 1 1 d . . .
H34 H -0.0017 0.1761 0.4314 0.037 Uiso 1 1 calc R . .
C35 C 0.0613(8) 0.1225(5) 0.5207(4) 0.042(2) Uani 1 1 d . . .
H35 H -0.0198 0.1111 0.5400 0.050 Uiso 1 1 calc R . .
C36 C 0.1683(8) 0.1005(5) 0.5569(4) 0.045(2) Uani 1 1 d . . .
H36 H 0.1601 0.0731 0.6005 0.054 Uiso 1 1 calc R . .
C37 C 0.2866(8) 0.1183(5) 0.5302(4) 0.0382(18) Uani 1 1 d . . .
H37 H 0.3605 0.1039 0.5554 0.046 Uiso 1 1 calc R . .
C38 C 0.2971(7) 0.1575(4) 0.4659(4) 0.0292(16) Uani 1 1 d . . .
H38 H 0.3793 0.1707 0.4479 0.035 Uiso 1 1 calc R . .
C39 C 0.5142(6) 0.0713(4) 0.3022(3) 0.0185(13) Uani 1 1 d . . .
C40 C 0.3801(6) 0.0306(4) 0.2887(3) 0.0204(13) Uani 1 1 d . . .
H40 H 0.3174 0.0637 0.2922 0.024 Uiso 1 1 calc R . .
C41 C 0.3377(7) -0.0582(4) 0.2704(3) 0.0274(15) Uani 1 1 d . . .
H41 H 0.2466 -0.0852 0.2618 0.033 Uiso 1 1 calc R . .
C42 C 0.4299(7) -0.1078(4) 0.2646(3) 0.0304(16) Uani 1 1 d . . .
H42 H 0.4016 -0.1682 0.2515 0.036 Uiso 1 1 calc R . .
C43 C 0.5597(7) -0.0681(4) 0.2780(4) 0.0299(16) Uani 1 1 d . . .
H43 H 0.6224 -0.1012 0.2739 0.036 Uiso 1 1 calc R . .
C44 C 0.6031(7) 0.0213(4) 0.2979(4) 0.0268(15) Uani 1 1 d . . .
H44 H 0.6945 0.0475 0.3086 0.032 Uiso 1 1 calc R . .
C45 C 0.6360(6) 0.1913(4) 0.4312(3) 0.0187(13) Uani 1 1 d . . .
C46 C 0.6073(7) 0.1206(4) 0.4691(3) 0.0264(15) Uani 1 1 d . . .
H46 H 0.5483 0.0692 0.4431 0.032 Uiso 1 1 calc R . .
C47 C 0.6633(7) 0.1240(4) 0.5442(3) 0.0319(17) Uani 1 1 d . . .
H47 H 0.6428 0.0749 0.5684 0.038 Uiso 1 1 calc R . .
C48 C 0.7481(7) 0.1982(5) 0.5835(4) 0.0318(16) Uani 1 1 d . . .
H48 H 0.7851 0.2007 0.6348 0.038 Uiso 1 1 calc R . .
C49 C 0.7790(7) 0.2693(4) 0.5471(4) 0.0294(15) Uani 1 1 d . . .
H49 H 0.8383 0.3203 0.5736 0.035 Uiso 1 1 calc R . .
C50 C 0.7236(6) 0.2662(4) 0.4721(3) 0.0221(13) Uani 1 1 d . . .
H50 H 0.7453 0.3154 0.4482 0.027 Uiso 1 1 calc R . .
C51 C 0.6380(6) 0.4132(4) 0.1730(3) 0.0172(12) Uani 1 1 d . . .
C52 C 0.5732(7) 0.3683(4) 0.1016(3) 0.0281(15) Uani 1 1 d . . .
H52 H 0.5199 0.3119 0.0978 0.034 Uiso 1 1 calc R . .
C53 C 0.5867(8) 0.4057(4) 0.0368(3) 0.0349(18) Uani 1 1 d . . .
H53 H 0.5426 0.3748 -0.0112 0.042 Uiso 1 1 calc R . .
C54 C 0.6644(7) 0.4883(5) 0.0413(4) 0.0343(18) Uani 1 1 d . . .
H54 H 0.6727 0.5137 -0.0033 0.041 Uiso 1 1 calc R . .
C55 C 0.7292(7) 0.5328(4) 0.1108(4) 0.0313(16) Uani 1 1 d . . .
H55 H 0.7824 0.5891 0.1141 0.038 Uiso 1 1 calc R . .
C56 C 0.7169(6) 0.4954(4) 0.1766(3) 0.0250(14) Uani 1 1 d . . .
H56 H 0.7627 0.5264 0.2242 0.030 Uiso 1 1 calc R . .
C57 C 0.7370(6) 0.4429(4) 0.3304(3) 0.0165(12) Uani 1 1 d . . .
C58 C 0.6926(6) 0.5121(4) 0.3594(3) 0.0224(14) Uani 1 1 d . . .
H58 H 0.6051 0.5139 0.3423 0.027 Uiso 1 1 calc R . .
C59 C 0.7720(6) 0.5795(4) 0.4128(3) 0.0241(14) Uani 1 1 d . . .
H59 H 0.7397 0.6267 0.4313 0.029 Uiso 1 1 calc R . .
C60 C 0.8986(7) 0.5758(4) 0.4380(3) 0.0282(15) Uani 1 1 d . . .
H60 H 0.9543 0.6206 0.4746 0.034 Uiso 1 1 calc R . .
C61 C 0.9438(6) 0.5066(4) 0.4099(3) 0.0265(15) Uani 1 1 d . . .
H61 H 1.0307 0.5042 0.4278 0.032 Uiso 1 1 calc R . .
C62 C 0.8647(6) 0.4405(4) 0.3559(3) 0.0196(13) Uani 1 1 d . . .
H62 H 0.8979 0.3940 0.3365 0.024 Uiso 1 1 calc R . .
C63 C -0.0193(7) -0.2807(4) 0.2352(4) 0.0310(16) Uani 1 1 d . . .
C64 C 0.0254(7) -0.2308(4) 0.1817(4) 0.0360(18) Uani 1 1 d . . .
H64 H -0.0134 -0.1854 0.1719 0.043 Uiso 1 1 calc R . .
C65 C 0.1240(8) -0.2454(5) 0.1427(4) 0.0414(19) Uani 1 1 d . . .
H65 H 0.1512 -0.2106 0.1059 0.050 Uiso 1 1 calc R . .
C66 C 0.1839(9) -0.3090(6) 0.1556(5) 0.050(2) Uani 1 1 d . . .
H66 H 0.2531 -0.3178 0.1288 0.060 Uiso 1 1 calc R . .
C67 C 0.1428(8) -0.3605(5) 0.2084(5) 0.049(2) Uani 1 1 d . . .
H67 H 0.1837 -0.4051 0.2175 0.059 Uiso 1 1 calc R . .
C68 C 0.0425(8) -0.3474(5) 0.2480(4) 0.043(2) Uani 1 1 d . . .
H68 H 0.0148 -0.3832 0.2840 0.052 Uiso 1 1 calc R . .
C69 C -0.1280(9) -0.2663(6) 0.2771(5) 0.055(2) Uani 1 1 d . . .
H69A H -0.1585 -0.2181 0.2609 0.066 Uiso 1 1 calc R . .
H69B H -0.0962 -0.2537 0.3319 0.066 Uiso 1 1 calc R . .
H69C H -0.2006 -0.3178 0.2662 0.066 Uiso 1 1 calc R . .
Ge Ge 0.36029(6) 0.19203(4) 0.17643(3) 0.01406(14) Uani 1 1 d . . .
I I 0.47669(4) 0.37371(2) 0.44142(2) 0.01999(11) Uani 1 1 d . . .
P1 P 0.29155(15) 0.39025(9) 0.26942(8) 0.0145(3) Uani 1 1 d . . .
P2 P 0.20505(15) 0.22014(9) 0.33679(8) 0.0153(3) Uani 1 1 d . . .
P3 P 0.56389(14) 0.18925(9) 0.33118(8) 0.0146(3) Uani 1 1 d . . .
P4 P 0.62322(14) 0.35885(9) 0.25772(8) 0.0135(3) Uani 1 1 d . . .
W W 0.41600(2) 0.280746(14) 0.292246(12) 0.01132(8) 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
C1 C2 1.493(9) . ?
C1 C5 1.495(8) . ?
C1 C6 1.522(8) . ?
C1 Ge 2.049(6) . ?
C2 C3 1.371(9) . ?
C2 C7 1.504(9) . ?
C3 C4 1.473(9) . ?
C3 C8 1.492(10) . ?
C4 C5 1.335(9) . ?
C4 C9 1.499(8) . ?
C5 C10 1.527(9) . ?
C11 C12 1.517(8) . ?
C11 P1 1.839(6) . ?
C12 P2 1.878(7) . ?
C13 C14 1.521(7) . ?
C13 P3 1.884(7) . ?
C14 P4 1.859(6) . ?
C15 C20 1.384(9) . ?
C15 C16 1.402(9) . ?
C15 P1 1.857(6) . ?
C16 C17 1.387(8) . ?
C17 C18 1.388(11) . ?
C18 C19 1.368(11) . ?
C19 C20 1.403(9) . ?
C21 C22 1.405(8) . ?
C21 C26 1.407(8) . ?
C21 P1 1.848(6) . ?
C22 C23 1.384(9) . ?
C23 C24 1.389(10) . ?
C24 C25 1.383(10) . ?
C25 C26 1.393(9) . ?
C27 C32 1.389(9) . ?
C27 C28 1.419(8) . ?
C27 P2 1.865(6) . ?
C28 C29 1.368(9) . ?
C29 C30 1.370(11) . ?
C30 C31 1.377(11) . ?
C31 C32 1.392(10) . ?
C33 C38 1.385(9) . ?
C33 C34 1.386(9) . ?
C33 P2 1.857(6) . ?
C34 C35 1.389(9) . ?
C35 C36 1.382(11) . ?
C36 C37 1.375(11) . ?
C37 C38 1.388(9) . ?
C39 C44 1.383(9) . ?
C39 C40 1.401(8) . ?
C39 P3 1.859(6) . ?
C40 C41 1.396(8) . ?
C41 C42 1.408(10) . ?
C42 C43 1.358(10) . ?
C43 C44 1.408(9) . ?
C45 C46 1.401(8) . ?
C45 C50 1.409(8) . ?
C45 P3 1.861(5) . ?
C46 C47 1.396(8) . ?
C47 C48 1.380(10) . ?
C48 C49 1.391(10) . ?
C49 C50 1.395(8) . ?
C51 C56 1.395(8) . ?
C51 C52 1.406(8) . ?
C51 P4 1.857(6) . ?
C52 C53 1.385(8) . ?
C53 C54 1.393(9) . ?
C54 C55 1.378(9) . ?
C55 C56 1.399(8) . ?
C57 C58 1.383(9) . ?
C57 C62 1.388(8) . ?
C57 P4 1.859(6) . ?
C58 C59 1.398(8) . ?
C59 C60 1.383(9) . ?
C60 C61 1.383(10) . ?
C61 C62 1.391(8) . ?
C63 C64 1.390(10) . ?
C63 C68 1.418(11) . ?
C63 C69 1.491(12) . ?
C64 C65 1.371(11) . ?
C65 C66 1.362(12) . ?
C66 C67 1.383(12) . ?
C67 C68 1.386(13) . ?
Ge W 2.3060(9) . ?
I W 2.8276(9) . ?
P1 W 2.4959(16) . ?
P2 W 2.4896(16) . ?
P3 W 2.4996(15) . ?
P4 W 2.4584(16) . ?
