#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/08/4060806.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_4060806
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 Br Ge P4 W, 0.5(C5 H12)'
_chemical_formula_sum            'C64.5 H69 Br Ge P4 W'
_chemical_formula_weight         1304.43
_chemical_melting_point          509(1)
_chemical_name_common
;
 trans-[Bromo(bis(bis(diphenylphosphino)ethane)(η¹penta
 methylcyclopentadienylgermylidyne)tungsten(0)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 141.95(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.57(3)
_cell_length_b                   13.225(8)
_cell_length_c                   34.48(4)
_cell_measurement_temperature    180(2)
_cell_volume                     11121(16)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.558
_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      'C 2/c'
_cod_original_formula_sum        'C64.50 H69 Br Ge P4 W'
_cod_database_code               4060806
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.7553(3) -0.0932(6) 0.5807(4) 0.0255(18) Uani 1 1 d . . .
C2 C 0.7583(3) -0.0626(6) 0.5417(4) 0.0249(18) Uani 1 1 d . . .
C3 C 0.7197(4) -0.1115(7) 0.4866(4) 0.031(2) Uani 1 1 d . . .
C4 C 0.6897(3) -0.1773(6) 0.4861(4) 0.0297(18) Uani 1 1 d . . .
C5 C 0.7098(3) -0.1678(6) 0.5406(4) 0.0280(17) Uani 1 1 d . . .
C6 C 0.8097(3) -0.1314(7) 0.6467(4) 0.034(2) Uani 1 1 d . . .
H6A H 0.8374 -0.0780 0.6698 0.041 Uiso 1 1 calc R . .
H6B H 0.8219 -0.1908 0.6432 0.041 Uiso 1 1 calc R . .
H6C H 0.8044 -0.1499 0.6693 0.041 Uiso 1 1 calc R . .
C7 C 0.8019(4) 0.0049(6) 0.5650(4) 0.033(2) Uani 1 1 d . . .
H7A H 0.7954 0.0154 0.5314 0.039 Uiso 1 1 calc R . .
H7B H 0.8379 -0.0266 0.6012 0.039 Uiso 1 1 calc R . .
H7C H 0.8010 0.0702 0.5776 0.039 Uiso 1 1 calc R . .
C8 C 0.7089(4) -0.1068(7) 0.4343(4) 0.042(2) Uani 1 1 d . . .
H8A H 0.7339 -0.0581 0.4449 0.050 Uiso 1 1 calc R . .
H8B H 0.6709 -0.0854 0.3956 0.050 Uiso 1 1 calc R . .
H8C H 0.7146 -0.1737 0.4280 0.050 Uiso 1 1 calc R . .
C9 C 0.6448(4) -0.2476(7) 0.4330(4) 0.044(2) Uani 1 1 d . . .
H9A H 0.6385 -0.2400 0.3994 0.052 Uiso 1 1 calc R . .
H9B H 0.6111 -0.2312 0.4167 0.052 Uiso 1 1 calc R . .
H9C H 0.6556 -0.3175 0.4484 0.052 Uiso 1 1 calc R . .
C10 C 0.6938(4) -0.2248(7) 0.5616(4) 0.043(2) Uani 1 1 d . . .
H10A H 0.7153 -0.2005 0.6032 0.051 Uiso 1 1 calc R . .
H10B H 0.7008 -0.2970 0.5641 0.051 Uiso 1 1 calc R . .
H10C H 0.6546 -0.2144 0.5314 0.051 Uiso 1 1 calc R . .
C11 C 0.6485(3) 0.0964(6) 0.6351(3) 0.0246(18) Uani 1 1 d . . .
H11A H 0.6587 0.1598 0.6578 0.029 Uiso 1 1 calc R . .
H11B H 0.6181 0.0642 0.6220 0.029 Uiso 1 1 calc R . .
C12 C 0.6977(3) 0.0252(6) 0.6775(4) 0.0256(18) Uani 1 1 d . . .
H12A H 0.6872 -0.0381 0.6546 0.031 Uiso 1 1 calc R . .
H12B H 0.7101 0.0078 0.7152 0.031 Uiso 1 1 calc R . .
C13 C 0.7541(3) 0.3275(6) 0.5666(3) 0.0234(16) Uani 1 1 d . . .
H13A H 0.7396 0.3952 0.5602 0.028 Uiso 1 1 calc R . .
H13B H 0.7832 0.3363 0.5730 0.028 Uiso 1 1 calc R . .
C14 C 0.7085(3) 0.2639(6) 0.5087(3) 0.0233(17) Uani 1 1 d . . .
H14A H 0.7232 0.1987 0.5123 0.028 Uiso 1 1 calc R . .
H14B H 0.6908 0.2996 0.4707 0.028 Uiso 1 1 calc R . .
C15 C 0.5877(3) 0.0097(6) 0.5174(3) 0.0214(17) Uani 1 1 d . . .
C16 C 0.5897(3) -0.0322(7) 0.4826(4) 0.032(2) Uani 1 1 d . . .
H16 H 0.6139 -0.0037 0.4859 0.038 Uiso 1 1 calc R . .
C17 C 0.5580(3) -0.1136(7) 0.4434(4) 0.034(2) Uani 1 1 d . . .
H17 H 0.5603 -0.1404 0.4200 0.041 Uiso 1 1 calc R . .
C18 C 0.5225(3) -0.1565(7) 0.4382(4) 0.039(2) Uani 1 1 d . . .
H18 H 0.4999 -0.2122 0.4109 0.046 Uiso 1 1 calc R . .
C19 C 0.5205(3) -0.1166(6) 0.4736(4) 0.032(2) Uani 1 1 d . . .
H19 H 0.4970 -0.1461 0.4711 0.038 Uiso 1 1 calc R . .
C20 C 0.5523(3) -0.0349(6) 0.5121(4) 0.0262(18) Uani 1 1 d . . .
H20 H 0.5501 -0.0083 0.5357 0.031 Uiso 1 1 calc R . .
C21 C 0.5709(3) 0.2115(6) 0.5224(4) 0.0208(17) Uani 1 1 d . . .
C22 C 0.5229(3) 0.2047(6) 0.4565(3) 0.0243(18) Uani 1 1 d . . .
H22 H 0.5199 0.1530 0.4347 0.029 Uiso 1 1 calc R . .
C23 C 0.4803(3) 0.2720(7) 0.4231(4) 0.033(2) Uani 1 1 d . . .
H23 H 0.4487 0.2666 0.3785 0.039 Uiso 1 1 calc R . .
C24 C 0.4829(3) 0.3474(6) 0.4532(4) 0.036(2) Uani 1 1 d . . .
H24 H 0.4535 0.3936 0.4301 0.043 Uiso 1 1 calc R . .
C25 C 0.5297(3) 0.3535(6) 0.5181(4) 0.033(2) Uani 1 1 d . . .
H25 H 0.5320 0.4041 0.5397 0.040 Uiso 1 1 calc R . .
C26 C 0.5725(3) 0.2883(6) 0.5517(4) 0.0255(18) Uani 1 1 d . . .
H26 H 0.6042 0.2952 0.5962 0.031 Uiso 1 1 calc R . .
C27 C 0.7905(3) 0.1550(6) 0.7742(3) 0.0215(17) Uani 1 1 d . . .
C28 C 0.8186(3) 0.2433(6) 0.7908(4) 0.0283(19) Uani 1 1 d . . .
H28 H 0.8143 0.2749 0.7624 0.034 Uiso 1 1 calc R . .
C29 C 0.8534(3) 0.2846(6) 0.8503(4) 0.0289(19) Uani 1 1 d . . .
H29 H 0.8734 0.3443 0.8624 0.035 Uiso 1 1 calc R . .
C30 C 0.8594(3) 0.2416(6) 0.8913(4) 0.031(2) Uani 1 1 d . . .
H30 H 0.8824 0.2719 0.9311 0.037 Uiso 1 1 calc R . .
C31 C 0.8314(4) 0.1534(7) 0.8742(4) 0.037(2) Uani 1 1 d . . .
H31 H 0.8359 0.1224 0.9029 0.044 Uiso 1 1 calc R . .
C32 C 0.7969(3) 0.1092(6) 0.8159(4) 0.0281(19) Uani 1 1 d . . .
H32 H 0.7778 0.0485 0.8046 0.034 Uiso 1 1 calc R . .
C33 C 0.8034(3) -0.0154(6) 0.7423(3) 0.0212(17) Uani 1 1 d . . .
C34 C 0.8593(3) 0.0062(7) 0.7887(3) 0.0281(19) Uani 1 1 d . . .
H34 H 0.8710 0.0746 0.7982 0.034 Uiso 1 1 calc R . .
C35 C 0.8977(3) -0.0703(7) 0.8210(4) 0.034(2) Uani 1 1 d . . .
H35 H 0.9351 -0.0536 0.8507 0.041 Uiso 1 1 calc R . .
C36 C 0.8827(4) -0.1701(8) 0.8108(4) 0.042(2) Uani 1 1 d . . .
H36 H 0.9095 -0.2221 0.8337 0.050 Uiso 1 1 calc R . .
C37 C 0.8279(4) -0.1939(6) 0.7669(4) 0.033(2) Uani 1 1 d . . .
H37 H 0.8171 -0.2625 0.7600 0.039 Uiso 1 1 calc R . .
C38 C 0.7888(4) -0.1175(6) 0.7327(4) 0.0294(19) Uani 1 1 d . . .
H38 H 0.7513 -0.1349 0.7022 0.035 Uiso 1 1 calc R . .
C39 C 0.8176(3) 0.3796(6) 0.6901(3) 0.0200(16) Uani 1 1 d . . .
C40 C 0.7913(3) 0.4721(6) 0.6694(4) 0.0298(19) Uani 1 1 d . . .
H40 H 0.7551 0.4794 0.6269 0.036 Uiso 1 1 calc R . .
C41 C 0.8168(4) 0.5540(7) 0.7096(5) 0.045(3) Uani 1 1 d . . .
H41 H 0.7986 0.6175 0.6943 0.054 Uiso 1 1 calc R . .
C42 C 0.8683(4) 0.5440(7) 0.7716(4) 0.043(2) Uani 1 1 d . . .
H42 H 0.8856 0.6000 0.7994 0.052 Uiso 1 1 calc R . .
C43 C 0.8945(3) 0.4530(7) 0.7931(4) 0.037(2) Uani 1 1 d . . .
H43 H 0.9303 0.4457 0.8360 0.044 Uiso 1 1 calc R . .
C44 C 0.8694(3) 0.3725(7) 0.7533(4) 0.031(2) Uani 1 1 d . . .
H44 H 0.8880 0.3094 0.7694 0.038 Uiso 1 1 calc R . .
C45 C 0.8464(3) 0.2088(6) 0.6742(3) 0.0198(17) Uani 1 1 d . . .
C46 C 0.8772(3) 0.2528(7) 0.6722(4) 0.0274(19) Uani 1 1 d . . .
H46 H 0.8644 0.3129 0.6486 0.033 Uiso 1 1 calc R . .
C47 C 0.9260(3) 0.2095(7) 0.7042(4) 0.033(2) Uani 1 1 d . . .
H47 H 0.9457 0.2389 0.7012 0.039 Uiso 1 1 calc R . .
C48 C 0.9457(4) 0.1256(8) 0.7398(4) 0.041(2) Uani 1 1 d . . .
H48 H 0.9800 0.0981 0.7629 0.049 Uiso 1 1 calc R . .
C49 C 0.9165(3) 0.0802(7) 0.7427(4) 0.038(2) Uani 1 1 d . . .
H49 H 0.9301 0.0209 0.7672 0.046 Uiso 1 1 calc R . .
C50 C 0.8666(3) 0.1221(7) 0.7092(4) 0.0303(19) Uani 1 1 d . . .
H50 H 0.8461 0.0899 0.7105 0.036 Uiso 1 1 calc R . .
C51 C 0.6223(3) 0.3641(6) 0.4707(3) 0.0236(18) Uani 1 1 d . . .
C52 C 0.6065(3) 0.4088(6) 0.4910(4) 0.0246(18) Uani 1 1 d . . .
H52 H 0.6159 0.3769 0.5233 0.029 Uiso 1 1 calc R . .
C53 C 0.5770(4) 0.4997(7) 0.4652(4) 0.038(2) Uani 1 1 d . . .
H53 H 0.5677 0.5300 0.4809 0.046 Uiso 1 1 calc R . .
C54 C 0.5617(4) 0.5447(7) 0.4171(4) 0.042(2) Uani 1 1 d . . .
H54 H 0.5408 0.6052 0.3984 0.051 Uiso 1 1 calc R . .
C55 C 0.5771(3) 0.5014(7) 0.3960(4) 0.035(2) Uani 1 1 d . . .
H55 H 0.5678 0.5340 0.3639 0.043 Uiso 1 1 calc R . .
C56 C 0.6060(3) 0.4103(6) 0.4212(4) 0.030(2) Uani 1 1 d . . .
H56 H 0.6147 0.3797 0.4049 0.036 Uiso 1 1 calc R . .
C57 C 0.6066(3) 0.1669(6) 0.4303(3) 0.0250(17) Uani 1 1 d . . .
C58 C 0.5512(3) 0.1851(6) 0.3852(3) 0.0259(18) Uani 1 1 d . . .
H58 H 0.5396 0.2400 0.3905 0.031 Uiso 1 1 calc R . .
C59 C 0.5119(3) 0.1233(7) 0.3320(4) 0.036(2) Uani 1 1 d . . .
H59 H 0.4740 0.1369 0.3013 0.043 Uiso 1 1 calc R . .
C60 C 0.5274(4) 0.0450(7) 0.3238(4) 0.037(2) Uani 1 1 d . . .
H60 H 0.5005 0.0026 0.2879 0.045 Uiso 1 1 calc R . .
C61 C 0.5824(4) 0.0258(7) 0.3675(4) 0.040(2) Uani 1 1 d . . .
H61 H 0.5930 -0.0281 0.3604 0.048 Uiso 1 1 calc R . .
C62 C 0.6227(3) 0.0845(6) 0.4218(4) 0.0295(19) Uani 1 1 d . . .
H62 H 0.6604 0.0690 0.4525 0.035 Uiso 1 1 calc R . .
C63 C 0.5000 0.7692(15) 0.2500 0.082(6) Uiso 1 2 d S . .
H63A H 0.5268 0.8130 0.2877 0.098 Uiso 0.50 1 calc PR . .
H63B H 0.4732 0.8130 0.2123 0.098 Uiso 0.50 1 calc PR . .
C64 C 0.5300(7) 0.7008(12) 0.2472(8) 0.110(5) Uiso 1 1 d . . .
H64A H 0.5597 0.6621 0.2868 0.132 Uiso 1 1 calc R . .
H64B H 0.5040 0.6525 0.2118 0.132 Uiso 1 1 calc R . .
C65 C 0.5542(7) 0.7722(13) 0.2377(8) 0.132(7) Uiso 1 1 d . . .
H65A H 0.5735 0.7320 0.2356 0.198 Uiso 1 1 calc R . .
H65B H 0.5799 0.8194 0.2731 0.198 Uiso 1 1 calc R . .
H65C H 0.5244 0.8101 0.1985 0.198 Uiso 1 1 calc R . .
Br Br 0.70447(3) 0.33237(6) 0.64562(3) 0.02442(17) Uani 1 1 d . . .
Ge Ge 0.72883(3) 0.03087(6) 0.58600(4) 0.01960(18) Uani 1 1 d . . .
P1 P 0.62738(8) 0.12344(15) 0.56604(9) 0.0191(4) Uani 1 1 d . . .
P2 P 0.75388(8) 0.08851(15) 0.70142(9) 0.0174(4) Uani 1 1 d . . .
P3 P 0.78416(7) 0.26831(15) 0.63783(9) 0.0179(4) Uani 1 1 d . . .
P4 P 0.65885(8) 0.24202(15) 0.50298(9) 0.0190(4) Uani 1 1 d . . .
W W 0.710844(11) 0.17378(2) 0.605195(13) 0.01568(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 C5 1.486(11) . ?
C1 C2 1.496(10) . ?
C1 C6 1.533(11) . ?
C1 Ge 2.030(8) . ?
C2 C3 1.339(11) . ?
C2 C7 1.497(11) . ?
C3 C4 1.460(11) . ?
C3 C8 1.489(11) . ?
C4 C5 1.354(11) . ?
C4 C9 1.499(11) . ?
C5 C10 1.490(11) . ?
C11 C12 1.527(10) . ?
C11 P1 1.833(8) . ?
C12 P2 1.852(8) . ?
C13 C14 1.508(10) . ?
C13 P3 1.861(7) . ?
C14 P4 1.839(8) . ?
C15 C16 1.380(11) . ?
C15 C20 1.395(10) . ?
C15 P1 1.841(8) . ?
C16 C17 1.375(11) . ?
C17 C18 1.390(12) . ?
C18 C19 1.385(12) . ?
C19 C20 1.372(11) . ?
C21 C26 1.398(10) . ?
C21 C22 1.408(10) . ?
C21 P1 1.823(8) . ?
C22 C23 1.379(11) . ?
C23 C24 1.386(12) . ?
C24 C25 1.383(12) . ?
C25 C26 1.366(11) . ?
C27 C32 1.388(10) . ?
C27 C28 1.388(11) . ?
C27 P2 1.856(8) . ?
C28 C29 1.398(11) . ?
C29 C30 1.362(12) . ?
C30 C31 1.380(12) . ?
C31 C32 1.388(11) . ?
C33 C34 1.400(11) . ?
C33 C38 1.401(11) . ?
C33 P2 1.834(8) . ?
C34 C35 1.381(11) . ?
C35 C36 1.375(13) . ?
C36 C37 1.385(12) . ?
C37 C38 1.390(11) . ?
C39 C40 1.387(10) . ?
C39 C44 1.387(11) . ?
C39 P3 1.846(8) . ?
C40 C41 1.383(12) . ?
C41 C42 1.369(13) . ?
C42 C43 1.366(12) . ?
C43 C44 1.362(11) . ?
C45 C50 1.375(11) . ?
C45 C46 1.398(10) . ?
C45 P3 1.842(7) . ?
C46 C47 1.385(11) . ?
C47 C48 1.356(12) . ?
C48 C49 1.374(12) . ?
C49 C50 1.397(11) . ?
C51 C52 1.385(11) . ?
C51 C56 1.403(11) . ?
C51 P4 1.844(8) . ?
C52 C53 1.401(11) . ?
C53 C54 1.377(12) . ?
C54 C55 1.386(13) . ?
C55 C56 1.396(11) . ?
C57 C58 1.385(11) . ?
C57 C62 1.404(11) . ?
C57 P4 1.839(8) . ?
C58 C59 1.400(11) . ?
C59 C60 1.342(12) . ?
C60 C61 1.381(13) . ?
C61 C62 1.396(11) . ?
C63 C64 1.555(17) 2_655 ?
C63 C64 1.555(17) . ?
C64 C65 1.551(19) . ?
Br W 2.6381(16) . ?
Ge W 2.2932(14) . ?
P1 W 2.480(3) . ?
P2 W 2.506(3) . ?
P3 W 2.470(3) . ?
P4 W 2.459(4) . ?
