#------------------------------------------------------------------------------
#$Date: 2019-09-11 15:49:26 +0300 (Wed, 11 Sep 2019) $
#$Revision: 218191 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/21/4062100.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_4062100
loop_
_publ_author_name
'Francis, Matthew D.'
'Hitchcock, Peter B.'
_publ_section_title
;
 Studies of the 24-Electronnido-5-Vertex Clusters [M(η⁴-P₂C₂But₂)]
 (M = Ge, Pb, Sn): Synthesis and Characterization of [M(η⁴-P₂C₂But₂)]
 (M = Ge, Pb), [Sn(η⁴-P₂C₂But₂){W(CO)₅}ₙ] (n= 1, 2), and
 [I₂GeP₂C₂But₂] and the Mössbauer Spectrum of
 [Sn(η⁴-P₂C₂But₂)]}
;
_journal_coden_ASTM              ORGND7
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2891
_journal_page_last               2896
_journal_paper_doi               10.1021/om030186l
_journal_volume                  22
_journal_year                    2003
_chemical_formula_moiety         'C10 H18 Ge1 I2 P2'
_chemical_formula_sum            'C10 H18 Ge I2 P2'
_chemical_formula_weight         526.57
_chemical_name_common            '[GeI2(P2C2tBu2)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.9190
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9736(2)
_cell_length_b                   19.2898(5)
_cell_length_c                   9.9627(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1687.35(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.073
_cod_depositor_comments
;
 Updated bibliographical information.

 Antanas Vaitkus,
 2019-09-11
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062100
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ge Ge 0.68412(5) 0.11076(2) 0.27614(4) 0.02635(14) Uani 1 1 d . . .
I1 I 0.40354(3) 0.144915(17) 0.21648(3) 0.04283(13) Uani 1 1 d . . .
I2 I 0.79944(4) 0.173396(19) 0.49742(3) 0.04911(14) Uani 1 1 d . . .
P1 P 0.70948(13) 0.02463(6) 0.05930(11) 0.0310(3) Uani 1 1 d . . .
P2 P 0.92118(12) 0.03667(6) 0.20327(11) 0.0303(3) Uani 1 1 d . . .
C1 C 0.7941(4) 0.1107(2) 0.1267(4) 0.0258(8) Uani 1 1 d . . .
C2 C 0.7344(4) 0.0134(2) 0.2513(4) 0.0268(9) Uani 1 1 d . . .
C3 C 0.8417(5) 0.1685(2) 0.0405(5) 0.0321(9) Uani 1 1 d . . .
C4 C 0.7015(6) 0.2104(3) -0.0264(5) 0.0466(12) Uani 1 1 d . . .
H4A H 0.6513 0.2285 0.0448 0.07 Uiso 1 1 calc R . .
H4B H 0.6306 0.1804 -0.0886 0.07 Uiso 1 1 calc R . .
H4C H 0.7326 0.249 -0.0782 0.07 Uiso 1 1 calc R . .
C5 C 0.9535(6) 0.2159(3) 0.1343(6) 0.0470(12) Uani 1 1 d . . .
H5A H 0.9049 0.2348 0.2059 0.07 Uiso 1 1 calc R . .
H5B H 0.9835 0.254 0.0804 0.07 Uiso 1 1 calc R . .
H5C H 1.044 0.1893 0.1769 0.07 Uiso 1 1 calc R . .
C6 C 0.9182(7) 0.1387(3) -0.0714(6) 0.0584(16) Uani 1 1 d . . .
H6A H 0.9466 0.1766 -0.1265 0.088 Uiso 1 1 calc R . .
H6B H 0.847 0.1075 -0.1306 0.088 Uiso 1 1 calc R . .
H6C H 1.0096 0.1128 -0.0284 0.088 Uiso 1 1 calc R . .
C7 C 0.7044(5) -0.0525(2) 0.3231(4) 0.0294(9) Uani 1 1 d . . .
C8 C 0.5333(5) -0.0580(3) 0.3204(6) 0.0494(13) Uani 1 1 d . . .
H8A H 0.5131 -0.1004 0.368 0.074 Uiso 1 1 calc R . .
H8B H 0.477 -0.0596 0.225 0.074 Uiso 1 1 calc R . .
H8C H 0.5005 -0.0176 0.3664 0.074 Uiso 1 1 calc R . .
C9 C 0.7914(6) -0.0506(3) 0.4718(5) 0.0488(13) Uani 1 1 d . . .
H9A H 0.7708 -0.0931 0.5187 0.073 Uiso 1 1 calc R . .
H9B H 0.7584 -0.0103 0.5182 0.073 Uiso 1 1 calc R . .
H9C H 0.9008 -0.0471 0.4741 0.073 Uiso 1 1 calc R . .
C10 C 0.7562(7) -0.1157(3) 0.2515(6) 0.0572(15) Uani 1 1 d . . .
H10A H 0.7361 -0.158 0.2992 0.086 Uiso 1 1 calc R . .
H10B H 0.8656 -0.1121 0.2535 0.086 Uiso 1 1 calc R . .
H10C H 0.7002 -0.1174 0.1561 0.086 Uiso 1 1 calc R . .
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
Ge C1 1.948(4) . ?
Ge C2 1.958(4) . ?
Ge I2 2.5394(5) . ?
Ge I1 2.5512(5) . ?
P1 C2 1.892(4) . ?
P1 C1 1.891(4) . ?
P1 P2 2.1435(16) . ?
P2 C2 1.890(4) . ?
P2 C1 1.888(4) . ?
C1 C3 1.522(6) . ?
C2 C7 1.510(6) . ?
C3 C5 1.526(6) . ?
C3 C4 1.527(6) . ?
C3 C6 1.537(6) . ?
C7 C9 1.526(6) . ?
C7 C10 1.532(7) . ?
C7 C8 1.534(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659613
