#------------------------------------------------------------------------------
#$Date: 2019-09-11 19:14:06 +0300 (Wed, 11 Sep 2019) $
#$Revision: 218195 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/19/4061909.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_4061909
loop_
_publ_author_name
'Saur, Isabelle'
'Rima, Ghassoub'
'Gornitzka, Heinz'
'Miqueu, Karinne'
'Barrau, Jacques'
_publ_section_title
;
 Heteronuclear Multiple Bonding between Heavier Group 14 and 16 Elements.
 A New Class of Germylated Compounds, the Germanethiocarbamyl and
 Germaneselenocarbamyl Chlorides L²(Cl)GeY (Y = S, Se)
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1106
_journal_page_last               1109
_journal_paper_doi               10.1021/om0208974
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C18 H18 Cl4 Ge N2 S'
_chemical_formula_weight         508.79
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9919(9)
_cell_length_b                   15.4408(9)
_cell_length_c                   9.2238(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2135.2(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.583
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

 Updated bibliographical information.

 Antanas Vaitkus,
 2019-09-11
;
_cod_database_code               4061909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
Ge1 Ge 0.84184(2) 0.7500 0.21588(4) 0.01995(12) Uani 1 2 d S . .
Cl1 Cl 0.75834(6) 0.7500 0.40988(10) 0.0302(2) Uani 1 2 d S . .
S1 S 0.77006(5) 0.7500 0.02364(10) 0.0245(2) Uani 1 2 d S . .
N1 N 0.92134(12) 0.65790(12) 0.2501(2) 0.0189(4) Uani 1 1 d . . .
C1 C 0.88366(15) 0.57182(14) 0.2326(3) 0.0202(5) Uani 1 1 d . . .
C2 C 0.88679(16) 0.53165(15) 0.0989(3) 0.0260(5) Uani 1 1 d . . .
H2 H 0.9152 0.5591 0.0190 0.031 Uiso 1 1 calc R . .
C3 C 0.84773(17) 0.45047(16) 0.0828(3) 0.0316(6) Uani 1 1 d . . .
H3 H 0.8499 0.4220 -0.0085 0.038 Uiso 1 1 calc R . .
C4 C 0.80587(17) 0.41107(16) 0.1987(3) 0.0317(6) Uani 1 1 d . . .
H4 H 0.7793 0.3557 0.1870 0.038 Uiso 1 1 calc R . .
C5 C 0.80256(17) 0.45193(16) 0.3314(3) 0.0306(6) Uani 1 1 d . . .
H5 H 0.7737 0.4246 0.4109 0.037 Uiso 1 1 calc R . .
C6 C 0.84139(16) 0.53319(15) 0.3494(3) 0.0267(6) Uani 1 1 d . . .
H6 H 0.8389 0.5617 0.4405 0.032 Uiso 1 1 calc R . .
C7 C 1.00641(15) 0.66931(15) 0.2922(3) 0.0206(5) Uani 1 1 d . . .
C8 C 1.06264(16) 0.59020(16) 0.3204(3) 0.0289(6) Uani 1 1 d . . .
H8A H 1.0418 0.5614 0.4088 0.043 Uiso 1 1 calc R . .
H8B H 1.1251 0.6075 0.3327 0.043 Uiso 1 1 calc R . .
H8C H 1.0577 0.5503 0.2382 0.043 Uiso 1 1 calc R . .
C9 C 1.0451(2) 0.7500 0.3113(4) 0.0235(7) Uani 1 2 d S . .
H9 H 1.1058 0.7500 0.3412 0.028 Uiso 1 2 calc SR . .
C10 C 0.9491(3) 0.7500 0.7864(4) 0.0376(9) Uani 1 2 d S . .
H10 H 0.8883 0.7500 0.8311 0.045 Uiso 1 2 calc SR . .
Cl2 Cl 0.95901(6) 0.65606(5) 0.68117(10) 0.0572(2) Uani 1 1 d . . .
Cl3 Cl 1.02810(6) 0.7500 0.92830(11) 0.0351(2) Uani 1 2 d S . .
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
Ge1 N1 1.8822(19) 7_575 ?
Ge1 N1 1.8822(19) . ?
Ge1 S1 2.0741(9) . ?
Ge1 Cl1 2.1839(9) . ?
N1 C7 1.345(3) . ?
N1 C1 1.453(3) . ?
C1 C2 1.382(3) . ?
C1 C6 1.385(4) . ?
C2 C3 1.391(3) . ?
C3 C4 1.381(4) . ?
C4 C5 1.378(4) . ?
C5 C6 1.393(3) . ?
C7 C9 1.386(3) . ?
C7 C8 1.507(3) . ?
C9 C7 1.386(3) 7_575 ?
C10 Cl2 1.752(2) . ?
C10 Cl2 1.752(2) 7_575 ?
C10 Cl3 1.765(4) . ?
