#------------------------------------------------------------------------------
#$Date: 2018-08-20 00:57:15 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/12/4061210.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_4061210
loop_
_publ_author_name
'Wagler, Jörg'
'Böhme, Uwe'
'Roewer, Gerhard'
_publ_section_title
;
 Activation of a Si--Si Bond by Hypercoordination:
 Cleavage of a Disilane and Formation of a Si--C Bond
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6066
_journal_page_last               6069
_journal_paper_doi               10.1021/om040096w
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C16 H20 Cl2 N2 Si2'
_chemical_formula_sum            'C16 H20 Cl2 N2 Si2'
_chemical_formula_weight         367.42
_chemical_melting_point          380
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.949(2)
_cell_length_b                   24.138(5)
_cell_length_c                   8.1414(16)
_cell_measurement_temperature    213(2)
_cell_volume                     1853.7(7)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.316
_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      'P 21/c'
_cod_database_code               4061210
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Si1 Si 0.30802(8) 0.12878(3) 0.39471(11) 0.0340(2) Uani 1 1 d . A .
Si2 Si 0.22005(9) 0.03772(3) 0.33588(12) 0.0421(2) Uani 1 1 d D . .
N1 N 0.3155(2) 0.16475(9) 0.2135(3) 0.0372(6) Uani 1 1 d . . .
N2 N 0.1696(2) 0.16928(9) 0.4181(3) 0.0357(6) Uani 1 1 d . . .
C1 C 0.4768(3) 0.12962(12) 0.5783(4) 0.0443(8) Uani 1 1 d . . .
H1A H 0.5527 0.1152 0.5398 0.066 Uiso 1 1 calc R A .
H1B H 0.4669 0.1068 0.6718 0.066 Uiso 1 1 calc R . .
H1C H 0.4989 0.1673 0.6191 0.066 Uiso 1 1 calc R . .
C201 C 0.2311(10) -0.0063(5) 0.5233(14) 0.058(3) Uani 0.60 1 d PDU A 1
H20A H 0.1756 0.0100 0.5895 0.087 Uiso 0.60 1 calc PR A 1
H20B H 0.3292 -0.0094 0.5958 0.087 Uiso 0.60 1 calc PR A 1
H20C H 0.1943 -0.0428 0.4836 0.087 Uiso 0.60 1 calc PR A 1
Cl11 Cl 0.311(3) -0.0055(9) 0.180(3) 0.065(2) Uani 0.60 1 d PD A 1
Cl21 Cl 0.0086(2) 0.04406(12) 0.1949(4) 0.0530(5) Uani 0.60 1 d PD A 1
C202 C 0.0265(12) 0.0370(8) 0.253(2) 0.065(6) Uani 0.40 1 d PDU A 2
H20D H -0.0067 -0.0009 0.2341 0.097 Uiso 0.40 1 calc PR A 2
H20E H -0.0053 0.0571 0.1439 0.097 Uiso 0.40 1 calc PR A 2
H20F H -0.0112 0.0546 0.3359 0.097 Uiso 0.40 1 calc PR A 2
Cl12 Cl 0.2829(5) -0.0081(2) 0.5584(6) 0.0697(11) Uani 0.40 1 d PD A 2
Cl22 Cl 0.307(5) 0.0016(14) 0.164(5) 0.065(2) Uani 0.40 1 d PD A 2
C3 C 0.4293(3) 0.16692(11) 0.1466(4) 0.0370(7) Uani 1 1 d . A .
C4 C 0.5261(3) 0.12326(13) 0.1746(4) 0.0483(8) Uani 1 1 d . . .
H4 H 0.5124 0.0915 0.2341 0.058 Uiso 1 1 calc R A .
C5 C 0.6417(4) 0.12618(16) 0.1159(5) 0.0584(9) Uani 1 1 d . A .
H5 H 0.7068 0.0967 0.1379 0.070 Uiso 1 1 calc R . .
C6 C 0.6628(4) 0.17204(17) 0.0252(5) 0.0599(10) Uani 1 1 d . . .
H6 H 0.7422 0.1741 -0.0134 0.072 Uiso 1 1 calc R A .
C7 C 0.5657(4) 0.21459(15) -0.0078(4) 0.0547(9) Uani 1 1 d . A .
H7 H 0.5782 0.2456 -0.0714 0.066 Uiso 1 1 calc R . .
C8 C 0.4504(3) 0.21238(12) 0.0511(4) 0.0440(8) Uani 1 1 d . . .
H8 H 0.3851 0.2418 0.0267 0.053 Uiso 1 1 calc R A .
C9 C 0.2114(3) 0.21039(11) 0.1696(4) 0.0394(7) Uani 1 1 d . A .
H9A H 0.1682 0.2132 0.0436 0.047 Uiso 1 1 calc R . .
H9B H 0.2581 0.2456 0.2129 0.047 Uiso 1 1 calc R . .
C10 C 0.0993(3) 0.19788(12) 0.2532(4) 0.0421(8) Uani 1 1 d . A .
H10A H 0.0553 0.2323 0.2744 0.051 Uiso 1 1 calc R . .
H10B H 0.0254 0.1742 0.1772 0.051 Uiso 1 1 calc R . .
C11 C 0.0920(3) 0.15803(11) 0.5309(4) 0.0388(7) Uani 1 1 d . A .
C12 C 0.1556(3) 0.13018(12) 0.6863(4) 0.0460(8) Uani 1 1 d . . .
H12 H 0.2512 0.1196 0.7152 0.055 Uiso 1 1 calc R A .
C13 C 0.0813(4) 0.11794(14) 0.7982(5) 0.0577(9) Uani 1 1 d . A .
H13 H 0.1263 0.0986 0.9013 0.069 Uiso 1 1 calc R . .
C14 C -0.0576(4) 0.13357(15) 0.7614(5) 0.0619(10) Uani 1 1 d . . .
H14 H -0.1084 0.1251 0.8378 0.074 Uiso 1 1 calc R A .
C15 C -0.1208(4) 0.16186(16) 0.6108(6) 0.0654(11) Uani 1 1 d . A .
H15 H -0.2155 0.1733 0.5854 0.078 Uiso 1 1 calc R . .
C16 C -0.0491(3) 0.17408(13) 0.4950(5) 0.0504(9) Uani 1 1 d . . .
H16 H -0.0955 0.1932 0.3920 0.061 Uiso 1 1 calc R A .
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
Si1 N1 1.733(2) . ?
Si1 N2 1.748(2) . ?
Si1 C1 1.860(3) . ?
Si1 Si2 2.3581(12) . ?
Si2 C202 1.827(11) . ?
Si2 C201 1.833(10) . ?
Si2 Cl12 2.043(4) . ?
Si2 Cl21 2.057(2) . ?
Si2 Cl22 2.060(6) . ?
Si2 Cl11 2.062(5) . ?
N1 C3 1.405(4) . ?
N1 C9 1.476(3) . ?
N2 C11 1.402(4) . ?
N2 C10 1.473(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
C201 H20C 0.9700 . ?
C202 H20D 0.9700 . ?
C202 H20E 0.9700 . ?
C202 H20F 0.9700 . ?
C3 C4 1.397(4) . ?
C3 C8 1.399(4) . ?
C4 C5 1.380(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.384(5) . ?
C5 H5 0.9400 . ?
C6 C7 1.377(5) . ?
C6 H6 0.9400 . ?
C7 C8 1.377(4) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 C10 1.510(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C16 1.394(4) . ?
C11 C12 1.394(4) . ?
C12 C13 1.376(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.370(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.369(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
