#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/08/4060808.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_4060808
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 Cl Ge Mo P4, 0.5(C5 H12)'
_chemical_formula_sum            'C64.5 H69 Cl Ge Mo P4'
_chemical_formula_weight         1172.06
_chemical_melting_point          510(1)
_chemical_name_common
;
 trans-[Chloro(bis(bis(diphenylphosphino)ethane)(η¹penta
 methylcyclopentadienylgermylidyne)molybdenum(0)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.322(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.664(4)
_cell_length_b                   13.3460(16)
_cell_length_c                   34.453(5)
_cell_measurement_temperature    180(2)
_cell_volume                     11248(3)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.384
_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      'I 2/a'
_cod_original_formula_sum        'C64.50 H69 Cl Ge Mo P4'
_cod_database_code               4060808
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
C1 C 0.50568(17) 0.8433(3) 0.42560(11) 0.0348(10) Uani 1 1 d . . .
C2 C 0.50850(18) 0.8128(3) 0.46713(12) 0.0368(10) Uani 1 1 d . . .
C3 C 0.4691(2) 0.8616(4) 0.48363(12) 0.0442(11) Uani 1 1 d . . .
C4 C 0.4384(2) 0.9265(4) 0.45418(13) 0.0445(11) Uani 1 1 d . . .
C5 C 0.45954(19) 0.9168(4) 0.41981(11) 0.0402(11) Uani 1 1 d . . .
C6 C 0.56035(19) 0.8812(4) 0.41362(12) 0.0449(12) Uani 1 1 d . . .
H6A H 0.5548 0.9022 0.3862 0.067 Uiso 1 1 calc R . .
H6B H 0.5874 0.8271 0.4170 0.067 Uiso 1 1 calc R . .
H6C H 0.5735 0.9382 0.4301 0.067 Uiso 1 1 calc R . .
C7 C 0.5528(2) 0.7463(4) 0.48743(12) 0.0512(13) Uani 1 1 d . . .
H7A H 0.5500 0.6795 0.4755 0.077 Uiso 1 1 calc R . .
H7B H 0.5484 0.7410 0.5152 0.077 Uiso 1 1 calc R . .
H7C H 0.5886 0.7751 0.4847 0.077 Uiso 1 1 calc R . .
C8 C 0.4581(2) 0.8555(4) 0.52508(13) 0.0578(14) Uani 1 1 d . . .
H8A H 0.4198 0.8372 0.5258 0.087 Uiso 1 1 calc R . .
H8B H 0.4654 0.9207 0.5378 0.087 Uiso 1 1 calc R . .
H8C H 0.4819 0.8046 0.5389 0.087 Uiso 1 1 calc R . .
C9 C 0.3940(2) 0.9951(5) 0.46201(16) 0.0670(16) Uani 1 1 d . . .
H9A H 0.4062 1.0359 0.4851 0.100 Uiso 1 1 calc R . .
H9B H 0.3618 0.9560 0.4667 0.100 Uiso 1 1 calc R . .
H9C H 0.3844 1.0391 0.4394 0.100 Uiso 1 1 calc R . .
C10 C 0.4444(2) 0.9750(4) 0.38292(13) 0.0536(13) Uani 1 1 d . . .
H10A H 0.4418 0.9295 0.3604 0.080 Uiso 1 1 calc R . .
H10B H 0.4724 1.0258 0.3803 0.080 Uiso 1 1 calc R . .
H10C H 0.4090 1.0080 0.3838 0.080 Uiso 1 1 calc R . .
C11 C 0.39966(14) 0.6552(3) 0.26345(10) 0.0256(9) Uani 1 1 d . . .
H11A H 0.4104 0.5924 0.2512 0.031 Uiso 1 1 calc R . .
H11B H 0.3697 0.6867 0.2458 0.031 Uiso 1 1 calc R . .
C12 C 0.44822(15) 0.7260(3) 0.27051(10) 0.0257(8) Uani 1 1 d . . .
H12A H 0.4373 0.7882 0.2831 0.031 Uiso 1 1 calc R . .
H12B H 0.4607 0.7442 0.2452 0.031 Uiso 1 1 calc R . .
C13 C 0.50495(14) 0.4222(3) 0.43763(10) 0.0272(9) Uani 1 1 d . . .
H13A H 0.4909 0.3551 0.4293 0.033 Uiso 1 1 calc R . .
H13B H 0.5339 0.4134 0.4601 0.033 Uiso 1 1 calc R . .
C14 C 0.45888(14) 0.4846(3) 0.45027(10) 0.0263(9) Uani 1 1 d . . .
H14A H 0.4732 0.5491 0.4615 0.032 Uiso 1 1 calc R . .
H14B H 0.4412 0.4484 0.4704 0.032 Uiso 1 1 calc R . .
C15 C 0.32054(15) 0.5389(3) 0.29784(10) 0.0244(8) Uani 1 1 d . . .
C16 C 0.32420(15) 0.4610(3) 0.27150(11) 0.0300(9) Uani 1 1 d . . .
H16 H 0.3566 0.4534 0.2595 0.036 Uiso 1 1 calc R . .
C17 C 0.28124(17) 0.3939(3) 0.26240(12) 0.0359(10) Uani 1 1 d . . .
H17 H 0.2846 0.3413 0.2443 0.043 Uiso 1 1 calc R . .
C18 C 0.23415(17) 0.4029(3) 0.27933(13) 0.0401(11) Uani 1 1 d . . .
H18 H 0.2049 0.3571 0.2729 0.048 Uiso 1 1 calc R . .
C19 C 0.22961(17) 0.4792(4) 0.30584(12) 0.0381(10) Uani 1 1 d . . .
H19 H 0.1972 0.4855 0.3179 0.046 Uiso 1 1 calc R . .
C20 C 0.27224(15) 0.5470(3) 0.31504(11) 0.0288(9) Uani 1 1 d . . .
H20 H 0.2685 0.5993 0.3332 0.035 Uiso 1 1 calc R . .
C21 C 0.33745(14) 0.7414(3) 0.32017(10) 0.0226(8) Uani 1 1 d . . .
C22 C 0.33890(16) 0.7809(3) 0.35754(11) 0.0320(9) Uani 1 1 d . . .
H22 H 0.3623 0.7515 0.3785 0.038 Uiso 1 1 calc R . .
C23 C 0.30673(17) 0.8629(4) 0.36493(12) 0.0400(11) Uani 1 1 d . . .
H23 H 0.3083 0.8888 0.3907 0.048 Uiso 1 1 calc R . .
C24 C 0.27240(16) 0.9066(3) 0.33456(13) 0.0374(10) Uani 1 1 d . . .
H24 H 0.2503 0.9623 0.3395 0.045 Uiso 1 1 calc R . .
C25 C 0.27063(16) 0.8683(3) 0.29691(12) 0.0349(10) Uani 1 1 d . . .
H25 H 0.2477 0.8987 0.2759 0.042 Uiso 1 1 calc R . .
C26 C 0.30194(15) 0.7869(3) 0.28988(11) 0.0286(9) Uani 1 1 d . . .
H26 H 0.2997 0.7606 0.2641 0.034 Uiso 1 1 calc R . .
C27 C 0.55390(15) 0.7688(3) 0.31127(10) 0.0267(9) Uani 1 1 d . . .
C28 C 0.53880(19) 0.8696(3) 0.30582(11) 0.0372(10) Uani 1 1 d . . .
H28 H 0.5015 0.8863 0.2984 0.045 Uiso 1 1 calc R . .
C29 C 0.5778(2) 0.9453(4) 0.31114(12) 0.0471(12) Uani 1 1 d . . .
H29 H 0.5671 1.0133 0.3073 0.056 Uiso 1 1 calc R . .
C30 C 0.6320(2) 0.9217(4) 0.32203(14) 0.0518(13) Uani 1 1 d . . .
H30 H 0.6585 0.9735 0.3264 0.062 Uiso 1 1 calc R . .
C31 C 0.64770(18) 0.8228(4) 0.32660(13) 0.0461(12) Uani 1 1 d . . .
H31 H 0.6851 0.8066 0.3342 0.055 Uiso 1 1 calc R . .
C32 C 0.60933(16) 0.7472(3) 0.32018(11) 0.0332(10) Uani 1 1 d . . .
H32 H 0.6210 0.6793 0.3219 0.040 Uiso 1 1 calc R . .
C33 C 0.54081(14) 0.5987(3) 0.26651(10) 0.0218(8) Uani 1 1 d . . .
C34 C 0.54879(15) 0.6439(3) 0.23103(10) 0.0305(9) Uani 1 1 d . . .
H34 H 0.5313 0.7057 0.2236 0.037 Uiso 1 1 calc R . .
C35 C 0.58206(17) 0.5988(4) 0.20676(11) 0.0382(11) Uani 1 1 d . . .
H35 H 0.5867 0.6291 0.1825 0.046 Uiso 1 1 calc R . .
C36 C 0.60854(17) 0.5101(4) 0.21752(12) 0.0404(11) Uani 1 1 d . . .
H36 H 0.6315 0.4800 0.2007 0.048 Uiso 1 1 calc R . .
C37 C 0.60191(15) 0.4653(3) 0.25244(11) 0.0317(9) Uani 1 1 d . . .
H37 H 0.6208 0.4049 0.2599 0.038 Uiso 1 1 calc R . .
C38 C 0.56768(14) 0.5079(3) 0.27676(10) 0.0263(9) Uani 1 1 d . . .
H38 H 0.5623 0.4755 0.3005 0.032 Uiso 1 1 calc R . .
C39 C 0.59690(14) 0.5428(3) 0.42236(10) 0.0235(8) Uani 1 1 d . . .
C40 C 0.61638(17) 0.6298(4) 0.40742(11) 0.0371(10) Uani 1 1 d . . .
H40 H 0.5953 0.6619 0.3860 0.044 Uiso 1 1 calc R . .
C41 C 0.66617(19) 0.6718(4) 0.42295(13) 0.0495(13) Uani 1 1 d . . .
H41A H 0.6798 0.7297 0.4114 0.059 Uiso 1 1 calc R . .
C42 C 0.69569(19) 0.6275(4) 0.45581(13) 0.0496(13) Uani 1 1 d . . .
H42 H 0.7292 0.6563 0.4672 0.060 Uiso 1 1 calc R . .
C43 C 0.67640(17) 0.5429(4) 0.47146(11) 0.0405(11) Uani 1 1 d . . .
H43 H 0.6964 0.5138 0.4940 0.049 Uiso 1 1 calc R . .
C44 C 0.62810(15) 0.4989(3) 0.45494(10) 0.0298(9) Uani 1 1 d . . .
H44 H 0.6160 0.4386 0.4657 0.036 Uiso 1 1 calc R . .
C45 C 0.56711(14) 0.3730(3) 0.37658(9) 0.0226(8) Uani 1 1 d . . .
C46 C 0.62041(16) 0.3777(3) 0.36649(11) 0.0303(9) Uani 1 1 d . . .
H46 H 0.6404 0.4385 0.3705 0.036 Uiso 1 1 calc R . .
C47 C 0.64428(18) 0.2971(4) 0.35108(12) 0.0434(11) Uani 1 1 d . . .
H47 H 0.6804 0.3027 0.3444 0.052 Uiso 1 1 calc R . .
C48 C 0.6163(2) 0.2072(4) 0.34505(13) 0.0477(12) Uani 1 1 d . . .
H48 H 0.6334 0.1506 0.3350 0.057 Uiso 1 1 calc R . .
C49 C 0.5625(2) 0.2009(4) 0.35393(14) 0.0480(12) Uani 1 1 d . . .
H49 H 0.5425 0.1402 0.3496 0.058 Uiso 1 1 calc R . .
C50 C 0.53876(18) 0.2836(3) 0.36895(12) 0.0380(10) Uani 1 1 d . . .
H50 H 0.5020 0.2793 0.3742 0.046 Uiso 1 1 calc R . .
C51 C 0.37315(15) 0.3841(3) 0.40189(10) 0.0260(9) Uani 1 1 d . . .
C52 C 0.35607(17) 0.3372(3) 0.43420(12) 0.0357(10) Uani 1 1 d . . .
H52 H 0.3642 0.3668 0.4593 0.043 Uiso 1 1 calc R . .
C53 C 0.32742(18) 0.2482(4) 0.43041(13) 0.0421(11) Uani 1 1 d . . .
H53 H 0.3167 0.2164 0.4529 0.051 Uiso 1 1 calc R . .
C54 C 0.31412(19) 0.2048(4) 0.39375(14) 0.0445(11) Uani 1 1 d . . .
H54 H 0.2940 0.1440 0.3911 0.053 Uiso 1 1 calc R . .
C55 C 0.33023(18) 0.2507(3) 0.36152(13) 0.0412(11) Uani 1 1 d . . .
H55 H 0.3213 0.2211 0.3364 0.049 Uiso 1 1 calc R . .
C56 C 0.35947(16) 0.3400(3) 0.36507(11) 0.0320(9) Uani 1 1 d . . .
H56 H 0.3702 0.3712 0.3425 0.038 Uiso 1 1 calc R . .
C57 C 0.35619(15) 0.5807(3) 0.42652(10) 0.0268(9) Uani 1 1 d . . .
C58 C 0.37115(17) 0.6621(3) 0.45208(11) 0.0330(10) Uani 1 1 d . . .
H58 H 0.4087 0.6760 0.4600 0.040 Uiso 1 1 calc R . .
C59 C 0.3312(2) 0.7219(4) 0.46561(12) 0.0452(12) Uani 1 1 d . . .
H59 H 0.3415 0.7755 0.4832 0.054 Uiso 1 1 calc R . .
C60 C 0.27684(19) 0.7033(4) 0.45351(13) 0.0492(13) Uani 1 1 d . . .
H60 H 0.2496 0.7452 0.4621 0.059 Uiso 1 1 calc R . .
C61 C 0.26173(18) 0.6240(4) 0.42887(13) 0.0450(12) Uani 1 1 d . . .
H61 H 0.2241 0.6110 0.4209 0.054 Uiso 1 1 calc R . .
C62 C 0.30135(16) 0.5628(3) 0.41553(11) 0.0321(9) Uani 1 1 d . . .
H62 H 0.2904 0.5082 0.3987 0.039 Uiso 1 1 calc R . .
C63 C 0.2500 0.9806(8) 0.5000 0.089(3) Uani 1 2 d S . .
H63A H 0.2228 0.9368 0.5103 0.107 Uiso 0.50 1 calc PR . .
H63B H 0.2772 0.9368 0.4897 0.107 Uiso 0.50 1 calc PR . .
C64 C 0.2790(4) 1.0433(7) 0.5337(3) 0.123(3) Uani 1 1 d . . .
H64A H 0.3075 1.0852 0.5239 0.148 Uiso 1 1 calc R . .
H64B H 0.2523 1.0885 0.5439 0.148 Uiso 1 1 calc R . .
C65 C 0.3052(4) 0.9764(9) 0.5666(3) 0.131(4) Uani 1 1 d . . .
H65A H 0.3213 1.0180 0.5885 0.197 Uiso 1 1 calc R . .
H65B H 0.3338 0.9356 0.5571 0.197 Uiso 1 1 calc R . .
H65C H 0.2773 0.9324 0.5753 0.197 Uiso 1 1 calc R . .
Cl Cl 0.45420(3) 0.42870(7) 0.31045(2) 0.0256(2) Uani 1 1 d . . .
Ge Ge 0.478649(17) 0.71973(3) 0.393528(11) 0.02698(11) Uani 1 1 d . . .
Mo Mo 0.460734(12) 0.57693(2) 0.355745(8) 0.01815(9) Uani 1 1 d . . .
P1 P 0.37703(4) 0.62815(7) 0.31130(2) 0.0198(2) Uani 1 1 d . . .
P2 P 0.50453(4) 0.66388(7) 0.30246(2) 0.0187(2) Uani 1 1 d . . .
P3 P 0.53474(4) 0.48330(7) 0.39643(2) 0.0195(2) Uani 1 1 d . . .
P4 P 0.40900(4) 0.50691(8) 0.40628(2) 0.0218(2) 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 1.481(5) . ?
C1 C5 1.496(6) . ?
C1 C6 1.544(6) . ?
C1 Ge 2.049(4) . ?
C2 C3 1.354(6) . ?
C2 C7 1.508(6) . ?
C3 C4 1.468(6) . ?
C3 C8 1.489(6) . ?
C4 C5 1.360(6) . ?
C4 C9 1.479(7) . ?
C5 C10 1.496(6) . ?
C11 C12 1.521(5) . ?
C11 P1 1.842(3) . ?
C12 P2 1.854(4) . ?
C13 C14 1.516(5) . ?
C13 P3 1.867(4) . ?
C14 P4 1.851(3) . ?
C15 C16 1.390(5) . ?
C15 C20 1.401(5) . ?
C15 P1 1.847(4) . ?
C16 C17 1.392(6) . ?
C17 C18 1.370(6) . ?
C18 C19 1.382(6) . ?
C19 C20 1.392(6) . ?
C21 C22 1.388(5) . ?
C21 C26 1.411(5) . ?
C21 P1 1.846(4) . ?
C22 C23 1.394(6) . ?
C23 C24 1.388(6) . ?
C24 C25 1.390(6) . ?
C25 C26 1.373(6) . ?
C27 C32 1.393(5) . ?
C27 C28 1.402(6) . ?
C27 P2 1.855(4) . ?
C28 C29 1.392(6) . ?
C29 C30 1.379(7) . ?
C30 C31 1.379(7) . ?
C31 C32 1.382(6) . ?
C33 C34 1.399(5) . ?
C33 C38 1.405(5) . ?
C33 P2 1.837(4) . ?
C34 C35 1.382(6) . ?
C35 C36 1.379(7) . ?
C36 C37 1.372(6) . ?
C37 C38 1.385(5) . ?
C39 C40 1.381(6) . ?
C39 C44 1.406(5) . ?
C39 P3 1.852(4) . ?
C40 C41 1.393(6) . ?
C41 C42 1.397(6) . ?
C42 C43 1.363(7) . ?
C43 C44 1.384(6) . ?
C45 C50 1.391(6) . ?
C45 C46 1.403(5) . ?
C45 P3 1.847(4) . ?
C46 C47 1.366(6) . ?
C47 C48 1.386(7) . ?
C48 C49 1.403(7) . ?
C49 C50 1.380(6) . ?
C51 C52 1.389(5) . ?
C51 C56 1.400(5) . ?
C51 P4 1.859(4) . ?
C52 C53 1.380(6) . ?
C53 C54 1.390(6) . ?
C54 C55 1.370(6) . ?
C55 C56 1.391(6) . ?
C57 C62 1.378(5) . ?
C57 C58 1.418(6) . ?
C57 P4 1.839(4) . ?
C58 C59 1.394(6) . ?
C59 C60 1.374(7) . ?
C60 C61 1.378(7) . ?
C61 C62 1.396(6) . ?
C63 C64 1.534(10) . ?
C63 C64 1.534(10) 2_556 ?
C64 C65 1.519(12) . ?
Cl Mo 2.5120(10) . ?
Ge Mo 2.3185(6) . ?
Mo P4 2.4696(10) . ?
Mo P3 2.4912(10) . ?
Mo P1 2.5036(10) . ?
Mo P2 2.5278(10) . ?
