#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/08/4060809.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_4060809
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         'C10 H15 Ge I3'
_chemical_formula_sum            'C10 H15 Ge I3'
_chemical_formula_weight         588.51
_chemical_name_common
;
 (η¹-Pentamethylcyclopentadienyl)triiodogermane
;
_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                89.35(3)
_cell_angle_beta                 82.45(3)
_cell_angle_gamma                89.67(3)
_cell_formula_units_Z            4
_cell_length_a                   8.376(2)
_cell_length_b                   13.524(4)
_cell_length_c                   13.774(3)
_cell_measurement_temperature    180(2)
_cell_volume                     1546.7(7)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    2.527
_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               4060809
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 1.0115(4) 0.6050(3) 0.7033(3) 0.0266(9) Uani 1 1 d . . .
C2 C 0.9477(4) 0.7088(3) 0.7130(3) 0.0262(8) Uani 1 1 d . . .
C3 C 0.9610(5) 0.7398(3) 0.8050(3) 0.0312(9) Uani 1 1 d . . .
C4 C 1.0432(4) 0.6643(3) 0.8575(3) 0.0287(9) Uani 1 1 d . . .
C5 C 1.0806(4) 0.5857(3) 0.7978(3) 0.0271(8) Uani 1 1 d . . .
C6 C 1.1073(5) 0.5738(4) 0.6058(3) 0.0361(10) Uani 1 1 d . . .
H6A H 1.1402 0.5044 0.6104 0.043 Uiso 1 1 calc R . .
H6B H 1.2031 0.6154 0.5916 0.043 Uiso 1 1 calc R . .
H6C H 1.0398 0.5816 0.5533 0.043 Uiso 1 1 calc R . .
C7 C 0.8896(5) 0.7677(3) 0.6315(4) 0.0383(10) Uani 1 1 d . . .
H7A H 0.8557 0.8335 0.6552 0.046 Uiso 1 1 calc R . .
H7B H 0.7982 0.7339 0.6090 0.046 Uiso 1 1 calc R . .
H7C H 0.9770 0.7741 0.5771 0.046 Uiso 1 1 calc R . .
C8 C 0.9048(5) 0.8361(3) 0.8502(4) 0.0394(11) Uani 1 1 d . . .
H8A H 0.9297 0.8379 0.9177 0.047 Uiso 1 1 calc R . .
H8B H 0.7882 0.8427 0.8501 0.047 Uiso 1 1 calc R . .
H8C H 0.9597 0.8907 0.8124 0.047 Uiso 1 1 calc R . .
C9 C 1.0775(6) 0.6760(4) 0.9617(4) 0.0459(12) Uani 1 1 d . . .
H9A H 1.1324 0.6167 0.9822 0.055 Uiso 1 1 calc R . .
H9B H 0.9759 0.6852 1.0049 0.055 Uiso 1 1 calc R . .
H9C H 1.1463 0.7338 0.9656 0.055 Uiso 1 1 calc R . .
C10 C 1.1721(5) 0.4943(4) 0.8183(4) 0.0398(11) Uani 1 1 d . . .
H10A H 1.2055 0.4984 0.8837 0.048 Uiso 1 1 calc R . .
H10B H 1.2675 0.4882 0.7693 0.048 Uiso 1 1 calc R . .
H10C H 1.1031 0.4364 0.8155 0.048 Uiso 1 1 calc R . .
C11 C 0.7804(4) 0.9534(3) 0.2187(3) 0.0254(8) Uani 1 1 d . . .
C12 C 0.7112(4) 1.0288(3) 0.1557(3) 0.0271(8) Uani 1 1 d . . .
C13 C 0.6588(4) 1.1059(3) 0.2138(3) 0.0286(9) Uani 1 1 d . . .
C14 C 0.6989(5) 1.0891(3) 0.3128(3) 0.0308(9) Uani 1 1 d . . .
C15 C 0.7768(4) 1.0013(3) 0.3173(3) 0.0275(9) Uani 1 1 d . . .
C16 C 0.9298(5) 0.8949(3) 0.1756(4) 0.0333(10) Uani 1 1 d . . .
H16A H 0.9608 0.8486 0.2251 0.040 Uiso 1 1 calc R . .
H16B H 1.0186 0.9407 0.1556 0.040 Uiso 1 1 calc R . .
H16C H 0.9055 0.8580 0.1185 0.040 Uiso 1 1 calc R . .
C17 C 0.7113(6) 1.0193(4) 0.0471(3) 0.0376(10) Uani 1 1 d . . .
H17A H 0.6593 1.0776 0.0219 0.045 Uiso 1 1 calc R . .
H17B H 0.6521 0.9598 0.0337 0.045 Uiso 1 1 calc R . .
H17C H 0.8225 1.0145 0.0149 0.045 Uiso 1 1 calc R . .
C18 C 0.5710(5) 1.1967(3) 0.1854(4) 0.0414(11) Uani 1 1 d . . .
H18A H 0.5488 1.2401 0.2421 0.050 Uiso 1 1 calc R . .
H18B H 0.4693 1.1774 0.1632 0.050 Uiso 1 1 calc R . .
H18C H 0.6377 1.2318 0.1323 0.050 Uiso 1 1 calc R . .
C19 C 0.6569(6) 1.1605(4) 0.3953(4) 0.0477(12) Uani 1 1 d . . .
H19A H 0.6956 1.1344 0.4546 0.057 Uiso 1 1 calc R . .
H19B H 0.5398 1.1693 0.4073 0.057 Uiso 1 1 calc R . .
H19C H 0.7080 1.2244 0.3776 0.057 Uiso 1 1 calc R . .
C20 C 0.8520(6) 0.9600(4) 0.4012(4) 0.0412(11) Uani 1 1 d . . .
H20A H 0.8328 1.0051 0.4567 0.049 Uiso 1 1 calc R . .
H20B H 0.9682 0.9522 0.3819 0.049 Uiso 1 1 calc R . .
H20C H 0.8045 0.8954 0.4202 0.049 Uiso 1 1 calc R . .
Ge1 Ge 0.80474(4) 0.52597(3) 0.72616(3) 0.02268(11) Uani 1 1 d . . .
Ge11 Ge 0.59433(4) 0.85684(3) 0.24719(3) 0.02445(11) Uani 1 1 d . . .
I1 I 0.65201(3) 0.55141(2) 0.89486(2) 0.03486(9) Uani 1 1 d . . .
I2 I 0.85578(3) 0.34276(2) 0.70181(3) 0.04061(10) Uani 1 1 d . . .
I3 I 0.60425(3) 0.56152(2) 0.60610(2) 0.03383(9) Uani 1 1 d . . .
I11 I 0.63217(3) 0.72764(2) 0.37609(2) 0.03584(9) Uani 1 1 d . . .
I12 I 0.55775(4) 0.75321(2) 0.09837(2) 0.04310(10) Uani 1 1 d . . .
I13 I 0.33281(3) 0.94480(2) 0.30395(3) 0.03953(10) 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 1.500(5) . ?
C1 C5 1.512(6) . ?
C1 C6 1.533(6) . ?
C1 Ge1 2.028(4) . ?
C2 C3 1.357(6) . ?
C2 C7 1.501(6) . ?
C3 C4 1.466(6) . ?
C3 C8 1.496(6) . ?
C4 C5 1.361(6) . ?
C4 C9 1.510(6) . ?
C5 C10 1.494(6) . ?
C11 C12 1.495(6) . ?
C11 C15 1.508(6) . ?
C11 C16 1.532(5) . ?
C11 Ge11 2.035(4) . ?
C12 C13 1.357(6) . ?
C12 C17 1.502(6) . ?
C13 C14 1.462(6) . ?
C13 C18 1.502(6) . ?
C14 C15 1.357(6) . ?
C14 C19 1.504(6) . ?
C15 C20 1.488(6) . ?
Ge1 I1 2.5270(10) . ?
Ge1 I2 2.5306(8) . ?
Ge1 I3 2.5473(9) . ?
Ge11 I13 2.5230(10) . ?
Ge11 I11 2.5254(10) . ?
Ge11 I12 2.5486(9) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4416495
