#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/08/4060807.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_4060807
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 Mo P4, 0.5(C5 H12)'
_chemical_formula_sum            'C64.5 H69 Br Ge Mo P4'
_chemical_formula_weight         1216.52
_chemical_melting_point          497(1)
_chemical_name_common
;
 trans-[Bromo(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                 97.68(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.715(5)
_cell_length_b                   13.2501(19)
_cell_length_c                   34.527(7)
_cell_measurement_temperature    180(2)
_cell_volume                     11205(3)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.442
_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 Br Ge Mo P4'
_cod_database_code               4060807
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 1.0051(2) 0.3410(4) 0.42485(14) 0.0384(13) Uani 1 1 d . . .
C2 C 1.0085(2) 0.3118(4) 0.46695(15) 0.0385(13) Uani 1 1 d . . .
C3 C 0.9690(2) 0.3617(4) 0.48287(15) 0.0456(14) Uani 1 1 d . . .
C4 C 0.9387(2) 0.4265(4) 0.45330(16) 0.0438(13) Uani 1 1 d . . .
C5 C 0.9591(2) 0.4167(4) 0.41940(15) 0.0403(13) Uani 1 1 d . . .
C6 C 1.0600(2) 0.3811(4) 0.41289(16) 0.0459(14) Uani 1 1 d . . .
H6A H 1.0885 0.3302 0.4191 0.055 Uiso 1 1 calc R . .
H6B H 1.0705 0.4434 0.4273 0.055 Uiso 1 1 calc R . .
H6C H 1.0553 0.3949 0.3848 0.055 Uiso 1 1 calc R . .
C7 C 1.0518(2) 0.2457(4) 0.48703(16) 0.0481(15) Uani 1 1 d . . .
H7A H 1.0874 0.2678 0.4807 0.058 Uiso 1 1 calc R . .
H7B H 1.0452 0.1758 0.4784 0.058 Uiso 1 1 calc R . .
H7C H 1.0516 0.2497 0.5153 0.058 Uiso 1 1 calc R . .
C8 C 0.9585(3) 0.3566(5) 0.52454(16) 0.0614(18) Uani 1 1 d . . .
H8A H 0.9220 0.3289 0.5256 0.074 Uiso 1 1 calc R . .
H8B H 0.9608 0.4245 0.5358 0.074 Uiso 1 1 calc R . .
H8C H 0.9858 0.3130 0.5394 0.074 Uiso 1 1 calc R . .
C9 C 0.8940(3) 0.4969(5) 0.4609(2) 0.073(2) Uani 1 1 d . . .
H9A H 0.9061 0.5373 0.4842 0.087 Uiso 1 1 calc R . .
H9B H 0.8616 0.4577 0.4651 0.087 Uiso 1 1 calc R . .
H9C H 0.8849 0.5416 0.4384 0.087 Uiso 1 1 calc R . .
C10 C 0.9443(2) 0.4730(4) 0.38211(17) 0.0567(17) Uani 1 1 d . . .
H10A H 0.9424 0.4259 0.3601 0.068 Uiso 1 1 calc R . .
H10B H 0.9721 0.5244 0.3795 0.068 Uiso 1 1 calc R . .
H10C H 0.9088 0.5057 0.3822 0.068 Uiso 1 1 calc R . .
C11 C 0.89917(17) 0.1534(3) 0.26318(12) 0.0245(10) Uani 1 1 d . . .
H11A H 0.9097 0.0903 0.2507 0.029 Uiso 1 1 calc R . .
H11B H 0.8692 0.1858 0.2456 0.029 Uiso 1 1 calc R . .
C12 C 0.94768(17) 0.2237(3) 0.27065(13) 0.0239(10) Uani 1 1 d . . .
H12A H 0.9369 0.2861 0.2835 0.029 Uiso 1 1 calc R . .
H12B H 0.9600 0.2428 0.2455 0.029 Uiso 1 1 calc R . .
C13 C 1.00411(17) -0.0793(4) 0.43747(13) 0.0277(10) Uani 1 1 d . . .
H13A H 0.9897 -0.1467 0.4291 0.033 Uiso 1 1 calc R . .
H13B H 1.0329 -0.0888 0.4600 0.033 Uiso 1 1 calc R . .
C14 C 0.95856(17) -0.0160(3) 0.44995(12) 0.0250(10) Uani 1 1 d . . .
H14A H 0.9731 0.0492 0.4608 0.030 Uiso 1 1 calc R . .
H14B H 0.9412 -0.0517 0.4702 0.030 Uiso 1 1 calc R . .
C15 C 0.83705(16) 0.2397(3) 0.32004(13) 0.0241(10) Uani 1 1 d . . .
C16 C 0.83865(18) 0.2785(4) 0.35714(13) 0.0303(11) Uani 1 1 d . . .
H16 H 0.8624 0.2493 0.3781 0.036 Uiso 1 1 calc R . .
C17 C 0.8059(2) 0.3601(4) 0.36436(15) 0.0400(13) Uani 1 1 d . . .
H17 H 0.8068 0.3853 0.3902 0.048 Uiso 1 1 calc R . .
C18 C 0.77220(18) 0.4042(4) 0.33395(17) 0.0385(13) Uani 1 1 d . . .
H18 H 0.7500 0.4602 0.3388 0.046 Uiso 1 1 calc R . .
C19 C 0.77081(19) 0.3673(4) 0.29693(16) 0.0349(12) Uani 1 1 d . . .
H19 H 0.7478 0.3981 0.2760 0.042 Uiso 1 1 calc R . .
C20 C 0.80278(17) 0.2850(3) 0.28954(14) 0.0277(11) Uani 1 1 d . . .
H20 H 0.8013 0.2595 0.2637 0.033 Uiso 1 1 calc R . .
C21 C 0.81976(17) 0.0372(3) 0.29740(13) 0.0240(10) Uani 1 1 d . . .
C22 C 0.77239(18) 0.0440(3) 0.31575(14) 0.0286(11) Uani 1 1 d . . .
H22 H 0.7698 0.0951 0.3347 0.034 Uiso 1 1 calc R . .
C23 C 0.72954(19) -0.0229(4) 0.30662(15) 0.0380(13) Uani 1 1 d . . .
H23 H 0.6978 -0.0174 0.3192 0.046 Uiso 1 1 calc R . .
C24 C 0.7330(2) -0.0976(4) 0.27915(15) 0.0368(13) Uani 1 1 d . . .
H24 H 0.7037 -0.1438 0.2729 0.044 Uiso 1 1 calc R . .
C25 C 0.77881(19) -0.1050(4) 0.26095(15) 0.0358(12) Uani 1 1 d . . .
H25 H 0.7810 -0.1564 0.2421 0.043 Uiso 1 1 calc R . .
C26 C 0.82222(18) -0.0380(3) 0.26979(14) 0.0284(11) Uani 1 1 d . . .
H26 H 0.8536 -0.0439 0.2568 0.034 Uiso 1 1 calc R . .
C27 C 1.04073(17) 0.0968(3) 0.26610(13) 0.0217(10) Uani 1 1 d . . .
C28 C 1.04765(19) 0.1406(4) 0.23066(13) 0.0299(11) Uani 1 1 d . . .
H28 H 1.0289 0.2015 0.2230 0.036 Uiso 1 1 calc R . .
C29 C 1.0808(2) 0.0981(4) 0.20659(14) 0.0388(13) Uani 1 1 d . . .
H29 H 1.0846 0.1292 0.1823 0.047 Uiso 1 1 calc R . .
C30 C 1.10918(19) 0.0093(4) 0.21733(15) 0.0365(13) Uani 1 1 d . . .
H30 H 1.1324 -0.0202 0.2006 0.044 Uiso 1 1 calc R . .
C31 C 1.10305(18) -0.0349(4) 0.25249(14) 0.0308(12) Uani 1 1 d . . .
H31 H 1.1225 -0.0950 0.2602 0.037 Uiso 1 1 calc R . .
C32 C 1.06917(17) 0.0069(3) 0.27671(13) 0.0228(10) Uani 1 1 d . . .
H32 H 1.0650 -0.0251 0.3007 0.027 Uiso 1 1 calc R . .
C33 C 1.05358(18) 0.2664(3) 0.31138(13) 0.0249(10) Uani 1 1 d . . .
C34 C 1.10929(19) 0.2445(4) 0.32041(14) 0.0344(12) Uani 1 1 d . . .
H34 H 1.1211 0.1762 0.3222 0.041 Uiso 1 1 calc R . .
C35 C 1.1474(2) 0.3213(4) 0.32681(15) 0.0434(14) Uani 1 1 d . . .
H35 H 1.1849 0.3056 0.3342 0.052 Uiso 1 1 calc R . .
C36 C 1.1315(2) 0.4190(5) 0.32251(16) 0.0487(15) Uani 1 1 d . . .
H36 H 1.1579 0.4712 0.3271 0.058 Uiso 1 1 calc R . .
C37 C 1.0774(3) 0.4434(4) 0.31155(15) 0.0467(15) Uani 1 1 d . . .
H37 H 1.0668 0.5119 0.3077 0.056 Uiso 1 1 calc R . .
C38 C 1.0385(2) 0.3668(4) 0.30621(13) 0.0321(11) Uani 1 1 d . . .
H38 H 1.0012 0.3837 0.2989 0.039 Uiso 1 1 calc R . .
C39 C 1.09620(17) 0.0420(3) 0.42278(13) 0.0236(10) Uani 1 1 d . . .
C40 C 1.1157(2) 0.1286(4) 0.40779(15) 0.0370(13) Uani 1 1 d . . .
H40 H 1.0949 0.1603 0.3860 0.044 Uiso 1 1 calc R . .
C41 C 1.1650(2) 0.1709(4) 0.42376(17) 0.0491(15) Uani 1 1 d . . .
H41 H 1.1786 0.2294 0.4124 0.059 Uiso 1 1 calc R . .
C42 C 1.1942(2) 0.1272(4) 0.45622(16) 0.0469(15) Uani 1 1 d . . .
H42 H 1.2277 0.1565 0.4677 0.056 Uiso 1 1 calc R . .
C43 C 1.17543(19) 0.0429(4) 0.47176(14) 0.0386(13) Uani 1 1 d . . .
H43 H 1.1956 0.0136 0.4943 0.046 Uiso 1 1 calc R . .
C44 C 1.12697(18) -0.0018(4) 0.45514(13) 0.0287(11) Uani 1 1 d . . .
H44 H 1.1148 -0.0623 0.4659 0.034 Uiso 1 1 calc R . .
C45 C 1.06772(17) -0.1298(3) 0.37723(12) 0.0230(10) Uani 1 1 d . . .
C46 C 1.0419(2) -0.2214(4) 0.37189(15) 0.0370(12) Uani 1 1 d . . .
H46 H 1.0060 -0.2289 0.3784 0.044 Uiso 1 1 calc R . .
C47 C 1.0671(3) -0.3023(4) 0.35727(17) 0.0501(15) Uani 1 1 d . . .
H47 H 1.0488 -0.3654 0.3545 0.060 Uiso 1 1 calc R . .
C48 C 1.1187(2) -0.2939(4) 0.34647(16) 0.0479(15) Uani 1 1 d . . .
H48 H 1.1356 -0.3506 0.3363 0.058 Uiso 1 1 calc R . .
C49 C 1.1455(2) -0.2020(4) 0.35068(15) 0.0420(13) Uani 1 1 d . . .
H49 H 1.1809 -0.1948 0.3432 0.050 Uiso 1 1 calc R . .
C50 C 1.11991(19) -0.1204(4) 0.36601(14) 0.0308(11) Uani 1 1 d . . .
H50 H 1.1382 -0.0572 0.3689 0.037 Uiso 1 1 calc R . .
C51 C 0.85610(17) 0.0806(4) 0.42651(12) 0.0262(10) Uani 1 1 d . . .
C52 C 0.8708(2) 0.1619(4) 0.45136(14) 0.0353(12) Uani 1 1 d . . .
H52 H 0.9083 0.1762 0.4591 0.042 Uiso 1 1 calc R . .
C53 C 0.8319(2) 0.2217(4) 0.46484(15) 0.0448(14) Uani 1 1 d . . .
H53 H 0.8428 0.2767 0.4817 0.054 Uiso 1 1 calc R . .
C54 C 0.7768(2) 0.2026(4) 0.45401(16) 0.0485(15) Uani 1 1 d . . .
H54 H 0.7501 0.2441 0.4634 0.058 Uiso 1 1 calc R . .
C55 C 0.7614(2) 0.1234(4) 0.42969(16) 0.0437(14) Uani 1 1 d . . .
H55 H 0.7237 0.1103 0.4219 0.052 Uiso 1 1 calc R . .
C56 C 0.80096(19) 0.0614(4) 0.41613(14) 0.0343(12) Uani 1 1 d . . .
H56 H 0.7898 0.0057 0.3997 0.041 Uiso 1 1 calc R . .
C57 C 0.87200(17) -0.1170(3) 0.40221(13) 0.0245(10) Uani 1 1 d . . .
C58 C 0.85628(19) -0.1596(4) 0.36573(14) 0.0328(12) Uani 1 1 d . . .
H58 H 0.8660 -0.1277 0.3430 0.039 Uiso 1 1 calc R . .
C59 C 0.8262(2) -0.2491(4) 0.36221(17) 0.0443(14) Uani 1 1 d . . .
H59 H 0.8154 -0.2778 0.3372 0.053 Uiso 1 1 calc R . .
C60 C 0.8123(2) -0.2955(4) 0.39488(18) 0.0460(14) Uani 1 1 d . . .
H60 H 0.7926 -0.3572 0.3925 0.055 Uiso 1 1 calc R . .
C61 C 0.8269(2) -0.2526(4) 0.43168(16) 0.0411(13) Uani 1 1 d . . .
H61 H 0.8164 -0.2839 0.4543 0.049 Uiso 1 1 calc R . .
C62 C 0.85662(19) -0.1645(4) 0.43476(15) 0.0333(12) Uani 1 1 d . . .
H62 H 0.8669 -0.1355 0.4598 0.040 Uiso 1 1 calc R . .
C63 C 0.7500 0.4816(8) 0.5000 0.096(4) Uani 1 2 d S . .
H63A H 0.7231 0.4375 0.5105 0.116 Uiso 0.50 1 calc PR . .
H63B H 0.7769 0.4375 0.4895 0.116 Uiso 0.50 1 calc PR . .
C64 C 0.7202(4) 0.5448(7) 0.4662(3) 0.116(3) Uani 1 1 d . . .
H64A H 0.7464 0.5919 0.4566 0.139 Uiso 1 1 calc R . .
H64B H 0.6913 0.5854 0.4760 0.139 Uiso 1 1 calc R . .
C65 C 0.6944(4) 0.4777(8) 0.4322(3) 0.122(4) Uani 1 1 d . . .
H65A H 0.6756 0.5203 0.4114 0.147 Uiso 1 1 calc R . .
H65B H 0.6682 0.4314 0.4416 0.147 Uiso 1 1 calc R . .
H65C H 0.7231 0.4389 0.4219 0.147 Uiso 1 1 calc R . .
Ge Ge 0.97793(2) 0.21825(3) 0.392912(13) 0.02316(12) Uani 1 1 d . . .
Mo Mo 0.960374(14) 0.07444(3) 0.355502(10) 0.01803(10) Uani 1 1 d . . .
Br Br 0.954233(18) -0.08376(3) 0.308610(13) 0.02769(12) Uani 1 1 d . . .
P1 P 0.87684(4) 0.12542(9) 0.31097(3) 0.0207(3) Uani 1 1 d . . .
P2 P 1.00418(4) 0.16124(8) 0.30228(3) 0.0188(2) Uani 1 1 d . . .
P3 P 1.03436(4) -0.01899(8) 0.39650(3) 0.0198(3) Uani 1 1 d . . .
P4 P 0.90837(5) 0.00557(9) 0.40613(3) 0.0217(3) 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 1.496(7) . ?
C1 C5 1.508(7) . ?
C1 C6 1.563(7) . ?
C1 Ge 2.029(5) . ?
C2 C3 1.353(7) . ?
C2 C7 1.483(7) . ?
C3 C4 1.462(7) . ?
C3 C8 1.497(7) . ?
C4 C5 1.341(7) . ?
C4 C9 1.496(8) . ?
C5 C10 1.490(7) . ?
C11 C12 1.513(6) . ?
C11 P1 1.846(4) . ?
C12 P2 1.850(4) . ?
C13 C14 1.512(6) . ?
C13 P3 1.866(4) . ?
C14 P4 1.846(4) . ?
C15 C16 1.376(6) . ?
C15 C20 1.395(6) . ?
C15 P1 1.855(4) . ?
C16 C17 1.393(6) . ?
C17 C18 1.380(7) . ?
C18 C19 1.365(7) . ?
C19 C20 1.391(6) . ?
C21 C26 1.386(6) . ?
C21 C22 1.407(6) . ?
C21 P1 1.844(4) . ?
C22 C23 1.384(6) . ?
C23 C24 1.382(7) . ?
C24 C25 1.369(7) . ?
C25 C26 1.394(6) . ?
C27 C28 1.385(6) . ?
C27 C32 1.406(6) . ?
C27 P2 1.846(4) . ?
C28 C29 1.365(6) . ?
C29 C30 1.394(7) . ?
C30 C31 1.374(7) . ?
C31 C32 1.376(6) . ?
C33 C38 1.387(6) . ?
C33 C34 1.401(6) . ?
C33 P2 1.851(4) . ?
C34 C35 1.385(7) . ?
C35 C36 1.354(8) . ?
C36 C37 1.377(8) . ?
C37 C38 1.393(7) . ?
C39 C40 1.372(6) . ?
C39 C44 1.391(6) . ?
C39 P3 1.855(4) . ?
C40 C41 1.388(7) . ?
C41 C42 1.377(7) . ?
C42 C43 1.348(7) . ?
C43 C44 1.389(6) . ?
C45 C46 1.372(6) . ?
C45 C50 1.401(6) . ?
C45 P3 1.851(5) . ?
C46 C47 1.370(7) . ?
C47 C48 1.380(8) . ?
C48 C49 1.385(7) . ?
C49 C50 1.393(6) . ?
C51 C56 1.386(6) . ?
C51 C52 1.395(7) . ?
C51 P4 1.843(5) . ?
C52 C53 1.374(7) . ?
C53 C54 1.386(8) . ?
C54 C55 1.365(8) . ?
C55 C56 1.405(7) . ?
C57 C62 1.385(6) . ?
C57 C58 1.388(6) . ?
C57 P4 1.853(5) . ?
C58 C59 1.396(7) . ?
C59 C60 1.368(7) . ?
C60 C61 1.394(7) . ?
C61 C62 1.376(7) . ?
C63 C64 1.541(10) 2_656 ?
C63 C64 1.541(10) . ?
C64 C65 1.541(12) . ?
Ge Mo 2.3103(6) . ?
Mo P4 2.4782(13) . ?
Mo P3 2.4875(12) . ?
Mo P1 2.4969(13) . ?
Mo P2 2.5305(12) . ?
Mo Br 2.6406(7) . ?
