#------------------------------------------------------------------------------
#$Date: 2018-08-16 17:11:06 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060929.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_4060929
loop_
_publ_author_name
'Kalikhman, Inna'
'Gostevskii, Boris'
'Botoshansky, Mark'
'Kaftory, Menahem'
'Tessier, Claire A.'
'Panzner, Matthew J.'
'Youngs, Wiley J.'
'Kost, Daniel'
_publ_section_title
;
 Octahedral and Bicapped-Tetrahedral Silicon Configurations in the Solid
 State and Their Dynamic Coexistence in Solution
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1252
_journal_page_last               1258
_journal_paper_doi               10.1021/om0509802
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C22 H28 N4 O2 Si'
_chemical_formula_weight         408.57
_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                 99.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.225(2)
_cell_length_b                   10.709(2)
_cell_length_c                   22.519(4)
_cell_measurement_temperature    230(1)
_cell_volume                     2193.1(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.237
_cod_duplicate_entry             4074896
_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               4060929
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 0.79185(10) 0.20038(11) 0.36132(4) 0.0316(3) Uani 1 1 d . . .
O1 O 0.7060(2) 0.3471(2) 0.34689(10) 0.0341(7) Uani 1 1 d . . .
O2 O 0.8301(2) 0.0443(2) 0.38432(11) 0.0349(7) Uani 1 1 d . . .
N1 N 0.6093(3) 0.3373(3) 0.43454(14) 0.0372(8) Uani 1 1 d . . .
N2 N 0.7043(3) 0.2322(3) 0.44212(13) 0.0343(8) Uani 1 1 d . . .
N3 N 0.5856(3) -0.0070(3) 0.36305(14) 0.0411(9) Uani 1 1 d . . .
N4 N 0.5834(3) 0.1141(3) 0.33636(13) 0.0368(8) Uani 1 1 d . . .
C1 C 0.6235(4) 0.3913(4) 0.38439(18) 0.0374(10) Uani 1 1 d . . .
C2 C 0.5461(5) 0.5123(4) 0.3677(2) 0.0510(12) Uani 1 1 d . . .
H2A H 0.5668 0.5399 0.3295 0.076 Uiso 1 1 calc R . .
H2B H 0.5798 0.5738 0.3979 0.076 Uiso 1 1 calc R . .
H2C H 0.4420 0.5007 0.3652 0.076 Uiso 1 1 calc R . .
C3 C 0.7205(4) 0.1864(4) 0.49579(16) 0.0370(10) Uani 1 1 d . . .
C4 C 0.8321(5) 0.0880(5) 0.51527(18) 0.0558(13) Uani 1 1 d . . .
H4A H 0.8808 0.0664 0.4822 0.084 Uiso 1 1 calc R . .
H4B H 0.7846 0.0154 0.5280 0.084 Uiso 1 1 calc R . .
H4C H 0.9030 0.1187 0.5481 0.084 Uiso 1 1 calc R . .
C5 C 0.6356(4) 0.2310(5) 0.54248(18) 0.0579(14) Uani 1 1 d . . .
H5A H 0.5673 0.2943 0.5255 0.087 Uiso 1 1 calc R . .
H5B H 0.7021 0.2651 0.5759 0.087 Uiso 1 1 calc R . .
H5C H 0.5828 0.1623 0.5560 0.087 Uiso 1 1 calc R . .
C6 C 0.7204(4) -0.0339(4) 0.38472(17) 0.0384(10) Uani 1 1 d . . .
C7 C 0.7579(4) -0.1610(4) 0.40960(19) 0.0498(12) Uani 1 1 d . . .
H7A H 0.8616 -0.1658 0.4243 0.075 Uiso 1 1 calc R . .
H7B H 0.7312 -0.2221 0.3785 0.075 Uiso 1 1 calc R . .
H7C H 0.7049 -0.1770 0.4420 0.075 Uiso 1 1 calc R . .
C8 C 0.4603(4) 0.1396(4) 0.30095(17) 0.0406(10) Uani 1 1 d . . .
C9 C 0.3316(4) 0.0523(5) 0.29178(19) 0.0541(13) Uani 1 1 d . . .
H9A H 0.3539 -0.0196 0.3171 0.081 Uiso 1 1 calc R . .
H9B H 0.3114 0.0266 0.2504 0.081 Uiso 1 1 calc R . .
H9C H 0.2471 0.0941 0.3020 0.081 Uiso 1 1 calc R . .
C10 C 0.4429(5) 0.2555(4) 0.2651(2) 0.0586(13) Uani 1 1 d . . .
H10A H 0.5303 0.3053 0.2748 0.088 Uiso 1 1 calc R . .
H10B H 0.3602 0.3017 0.2743 0.088 Uiso 1 1 calc R . .
H10C H 0.4270 0.2351 0.2230 0.088 Uiso 1 1 calc R . .
C11 C 0.9787(4) 0.2623(4) 0.40024(15) 0.0318(9) Uani 1 1 d . . .
C12 C 0.9963(4) 0.3765(4) 0.42995(16) 0.0395(10) Uani 1 1 d . . .
H12 H 0.9132 0.4239 0.4327 0.047 Uiso 1 1 calc R . .
C13 C 1.1325(4) 0.4222(4) 0.45553(17) 0.0432(11) Uani 1 1 d . . .
H13 H 1.1394 0.4981 0.4758 0.052 Uiso 1 1 calc R . .
C14 C 1.2583(4) 0.3559(4) 0.45120(17) 0.0422(11) Uani 1 1 d . . .
H14 H 1.3503 0.3865 0.4682 0.051 Uiso 1 1 calc R . .
C15 C 1.2450(4) 0.2434(4) 0.42119(18) 0.0441(11) Uani 1 1 d . . .
H15 H 1.3288 0.1980 0.4173 0.053 Uiso 1 1 calc R . .
C16 C 1.1073(4) 0.1973(4) 0.39679(17) 0.0388(10) Uani 1 1 d . . .
H16 H 1.1009 0.1202 0.3775 0.047 Uiso 1 1 calc R . .
C17 C 0.8345(4) 0.1824(4) 0.28185(16) 0.0332(9) Uani 1 1 d . . .
C18 C 0.8218(4) 0.0700(4) 0.24978(17) 0.0419(11) Uani 1 1 d . . .
H18 H 0.7825 0.0007 0.2663 0.050 Uiso 1 1 calc R . .
C19 C 0.8662(4) 0.0586(5) 0.19398(18) 0.0473(11) Uani 1 1 d . . .
H19 H 0.8549 -0.0172 0.1736 0.057 Uiso 1 1 calc R . .
C20 C 0.9262(5) 0.1582(5) 0.16903(19) 0.0509(12) Uani 1 1 d . . .
H20 H 0.9583 0.1495 0.1323 0.061 Uiso 1 1 calc R . .
C21 C 0.9391(4) 0.2708(5) 0.19815(18) 0.0506(12) Uani 1 1 d . . .
H21 H 0.9774 0.3394 0.1807 0.061 Uiso 1 1 calc R . .
C22 C 0.8944(4) 0.2823(4) 0.25413(17) 0.0422(10) Uani 1 1 d . . .
H22 H 0.9048 0.3591 0.2737 0.051 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
Si1 O1 1.765(3) . ?
Si1 O2 1.768(3) . ?
Si1 C17 1.906(4) . ?
Si1 C11 1.917(4) . ?
Si1 N4 2.123(3) . ?
Si1 N2 2.138(3) . ?
O1 C1 1.317(4) . ?
O2 C6 1.314(4) . ?
N1 C1 1.295(5) . ?
N1 N2 1.419(4) . ?
N2 C3 1.290(5) . ?
N3 C6 1.290(5) . ?
N3 N4 1.427(4) . ?
N4 C8 1.302(4) . ?
C1 C2 1.496(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.487(5) . ?
C3 C5 1.491(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.491(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C10 1.475(6) . ?
C8 C9 1.498(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.389(5) . ?
C11 C12 1.390(6) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.398(5) . ?
C17 C18 1.399(5) . ?
C18 C19 1.391(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.366(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.396(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
