#------------------------------------------------------------------------------
#$Date: 2015-03-10 20:57:51 +0200 (Tue, 10 Mar 2015) $
#$Revision: 133773 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062708.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_4062708
loop_
_publ_author_name
'Kalikhman, Inna'
'Boris, Gostevskii'
'Kingston, Vijeyakumar'
'Krivonos, Sonia'
'Stalke, Dietmar'
'Walfort, Bernhard'
'Kottke, Thomas'
'Kocher, Nikolaus'
'Kost, Daniel'
_publ_section_title
;
Spin Coupling through the N→ Si Dative Bond in Penta- and 
Hexacoordinate Hydrido- and Fluorosilicon Complexes; Coupling through 
a Rapidly Dissociating-Recombining N→ Si Bond
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4828
_journal_page_last               4835
_journal_paper_doi               10.1021/om049530k
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C14 H31 Br N4 O2 Si'
_chemical_formula_weight         395.43
_chemical_melting_point          362.6(5)
_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                111.8950(10)
_cell_angle_beta                 94.3350(10)
_cell_angle_gamma                96.3620(10)
_cell_formula_units_Z            4
_cell_length_a                   8.9320(5)
_cell_length_b                   15.1189(8)
_cell_length_c                   15.7812(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1949.37(18)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.347
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '89-90\%' was changed to '362.6(5)' -
it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4062708
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
Si1 Si 0.69076(6) 0.28345(4) 1.00754(4) 0.01098(11) Uani 1 1 d . . .
Si2 Si 0.85372(6) 0.80634(4) 0.62884(4) 0.01531(12) Uani 1 1 d . . .
Br1 Br 0.63760(2) 0.318798(15) 1.165999(14) 0.02102(7) Uani 1 1 d . . .
Br2 Br 0.93705(3) 0.924613(16) 0.784546(16) 0.02919(8) Uani 1 1 d . . .
H1 H 0.832(3) 0.2762(18) 1.0378(17) 0.016(6) Uiso 1 1 d . . .
H2 H 0.705(3) 0.8326(18) 0.6465(17) 0.020(6) Uiso 1 1 d . . .
N1 N 0.45874(18) 0.12902(12) 0.97085(12) 0.0163(3) Uani 1 1 d . . .
N2 N 0.62397(18) 0.14358(12) 0.97071(12) 0.0157(3) Uani 1 1 d . . .
N3 N 0.72283(18) 0.43346(12) 0.94296(11) 0.0132(3) Uani 1 1 d . . .
N4 N 0.73038(17) 0.42397(11) 1.03296(11) 0.0113(3) Uani 1 1 d . . .
N5 N 1.06214(19) 0.92955(13) 0.58198(13) 0.0195(4) Uani 1 1 d . . .
N6 N 0.89698(19) 0.90376(13) 0.57213(14) 0.0211(4) Uani 1 1 d . . .
N7 N 0.83234(18) 0.70022(12) 0.67368(11) 0.0144(3) Uani 1 1 d . . .
N8 N 0.81233(19) 0.60828(12) 0.59273(11) 0.0153(3) Uani 1 1 d . . .
O1 O 0.49969(14) 0.28367(9) 0.97657(9) 0.0114(3) Uani 1 1 d . . .
O2 O 0.73516(15) 0.27240(10) 0.89728(9) 0.0148(3) Uani 1 1 d . . .
O3 O 1.04436(15) 0.79498(10) 0.61712(10) 0.0144(3) Uani 1 1 d . . .
O4 O 0.79112(17) 0.71347(11) 0.52114(10) 0.0191(3) Uani 1 1 d . . .
C1 C 0.7273(2) 0.35054(14) 0.87985(13) 0.0133(4) Uani 1 1 d . . .
C2 C 0.7193(2) 0.33741(15) 0.77964(14) 0.0174(4) Uani 1 1 d . . .
C3 C 0.5665(3) 0.27451(18) 0.73079(15) 0.0257(5) Uani 1 1 d . . .
H3A H 0.5610 0.2126 0.7380 0.039 Uiso 1 1 calc R . .
H3B H 0.5580 0.2632 0.6652 0.039 Uiso 1 1 calc R . .
H3C H 0.4832 0.3076 0.7581 0.039 Uiso 1 1 calc R . .
C4 C 0.8501(3) 0.28546(18) 0.73844(15) 0.0243(5) Uani 1 1 d . . .
H4A H 0.9471 0.3251 0.7707 0.036 Uiso 1 1 calc R . .
H4B H 0.8440 0.2746 0.6730 0.036 Uiso 1 1 calc R . .
H4C H 0.8429 0.2233 0.7452 0.036 Uiso 1 1 calc R . .
C5 C 0.7282(2) 0.43393(16) 0.76905(15) 0.0216(4) Uani 1 1 d . . .
H5A H 0.6420 0.4655 0.7937 0.032 Uiso 1 1 calc R . .
H5B H 0.7249 0.4233 0.7037 0.032 Uiso 1 1 calc R . .
H5C H 0.8233 0.4751 0.8029 0.032 Uiso 1 1 calc R . .
C6 C 0.8878(2) 0.46471(14) 1.07907(14) 0.0156(4) Uani 1 1 d . . .
H6A H 0.9597 0.4291 1.0407 0.023 Uiso 1 1 calc R . .
H6B H 0.8992 0.4592 1.1391 0.023 Uiso 1 1 calc R . .
H6C H 0.9084 0.5328 1.0878 0.023 Uiso 1 1 calc R . .
C7 C 0.6255(2) 0.48744(14) 1.08569(14) 0.0153(4) Uani 1 1 d . . .
H7A H 0.6446 0.5504 1.0809 0.023 Uiso 1 1 calc R . .
H7B H 0.6425 0.4959 1.1505 0.023 Uiso 1 1 calc R . .
H7C H 0.5202 0.4578 1.0604 0.023 Uiso 1 1 calc R . .
C8 C 0.4084(2) 0.20578(14) 0.97206(13) 0.0128(4) Uani 1 1 d . . .
C9 C 0.2410(2) 0.21173(15) 0.96803(15) 0.0169(4) Uani 1 1 d . . .
C10 C 0.1840(3) 0.20592(19) 0.87175(17) 0.0291(5) Uani 1 1 d . . .
H10A H 0.2434 0.2571 0.8590 0.044 Uiso 1 1 calc R . .
H10B H 0.0767 0.2140 0.8688 0.044 Uiso 1 1 calc R . .
H10C H 0.1956 0.1430 0.8258 0.044 Uiso 1 1 calc R . .
C11 C 0.2183(2) 0.30843(16) 1.04082(17) 0.0230(5) Uani 1 1 d . . .
H11A H 0.2690 0.3159 1.1009 0.034 Uiso 1 1 calc R . .
H11B H 0.1095 0.3102 1.0442 0.034 Uiso 1 1 calc R . .
H11C H 0.2618 0.3611 1.0240 0.034 Uiso 1 1 calc R . .
C12 C 0.1554(2) 0.12911(16) 0.98662(18) 0.0240(5) Uani 1 1 d . . .
H12A H 0.1704 0.0674 0.9399 0.036 Uiso 1 1 calc R . .
H12B H 0.0468 0.1342 0.9841 0.036 Uiso 1 1 calc R . .
H12C H 0.1938 0.1326 1.0478 0.036 Uiso 1 1 calc R . .
C13 C 0.6908(2) 0.10024(16) 1.03289(18) 0.0248(5) Uani 1 1 d . . .
H13A H 0.6645 0.1326 1.0951 0.037 Uiso 1 1 calc R . .
H13B H 0.8015 0.1083 1.0345 0.037 Uiso 1 1 calc R . .
H13C H 0.6503 0.0314 1.0099 0.037 Uiso 1 1 calc R . .
C14 C 0.6514(3) 0.08488(15) 0.87560(17) 0.0255(5) Uani 1 1 d . . .
H14A H 0.6138 0.0168 0.8610 0.038 Uiso 1 1 calc R . .
H14B H 0.7606 0.0928 0.8712 0.038 Uiso 1 1 calc R . .
H14C H 0.5980 0.1064 0.8319 0.038 Uiso 1 1 calc R . .
C15 C 1.1237(2) 0.86746(14) 0.60492(14) 0.0157(4) Uani 1 1 d . . .
C16 C 1.2943(2) 0.87426(16) 0.61850(15) 0.0191(4) Uani 1 1 d . . .
C17 C 1.3704(3) 0.9704(2) 0.6204(2) 0.0387(7) Uani 1 1 d . . .
H17A H 1.3465 0.9739 0.5601 0.058 Uiso 1 1 calc R . .
H17B H 1.4806 0.9759 0.6344 0.058 Uiso 1 1 calc R . .
H17C H 1.3330 1.0232 0.6678 0.058 Uiso 1 1 calc R . .
C18 C 1.3385(3) 0.7901(2) 0.54009(17) 0.0319(6) Uani 1 1 d . . .
H18A H 1.2858 0.7294 0.5394 0.048 Uiso 1 1 calc R . .
H18B H 1.4485 0.7909 0.5490 0.048 Uiso 1 1 calc R . .
H18C H 1.3097 0.7960 0.4814 0.048 Uiso 1 1 calc R . .
C19 C 1.3424(3) 0.86668(19) 0.71032(16) 0.0270(5) Uani 1 1 d . . .
H19A H 1.3118 0.9201 0.7606 0.041 Uiso 1 1 calc R . .
H19B H 1.4529 0.8698 0.7192 0.041 Uiso 1 1 calc R . .
H19C H 1.2933 0.8053 0.7100 0.041 Uiso 1 1 calc R . .
C20 C 0.8437(3) 0.86528(19) 0.47143(18) 0.0306(5) Uani 1 1 d . . .
H20A H 0.8708 0.9151 0.4473 0.046 Uiso 1 1 calc R . .
H20B H 0.7332 0.8465 0.4611 0.046 Uiso 1 1 calc R . .
H20C H 0.8922 0.8089 0.4398 0.046 Uiso 1 1 calc R . .
C21 C 0.8357(3) 0.99532(18) 0.6161(2) 0.0371(6) Uani 1 1 d . . .
H21A H 0.8815 1.0271 0.6805 0.056 Uiso 1 1 calc R . .
H21B H 0.7253 0.9815 0.6135 0.056 Uiso 1 1 calc R . .
H21C H 0.8599 1.0378 0.5833 0.056 Uiso 1 1 calc R . .
C22 C 0.9589(2) 0.69381(15) 0.73677(14) 0.0190(4) Uani 1 1 d . . .
H22A H 0.9381 0.6333 0.7462 0.029 Uiso 1 1 calc R . .
H22B H 0.9683 0.7484 0.7961 0.029 Uiso 1 1 calc R . .
H22C H 1.0539 0.6955 0.7097 0.029 Uiso 1 1 calc R . .
C23 C 0.6893(2) 0.69925(16) 0.71644(15) 0.0201(4) Uani 1 1 d . . .
H23A H 0.6032 0.6956 0.6723 0.030 Uiso 1 1 calc R . .
H23B H 0.6959 0.7584 0.7716 0.030 Uiso 1 1 calc R . .
H23C H 0.6748 0.6431 0.7335 0.030 Uiso 1 1 calc R . .
C24 C 0.7902(2) 0.62541(14) 0.51952(14) 0.0155(4) Uani 1 1 d . . .
C25 C 0.7578(2) 0.54483(15) 0.42607(14) 0.0178(4) Uani 1 1 d . . .
C26 C 0.6025(3) 0.55049(17) 0.38161(16) 0.0254(5) Uani 1 1 d . . .
H26A H 0.5242 0.5419 0.4193 0.038 Uiso 1 1 calc R . .
H26B H 0.5798 0.4996 0.3198 0.038 Uiso 1 1 calc R . .
H26C H 0.6042 0.6136 0.3773 0.038 Uiso 1 1 calc R . .
C27 C 0.8814(3) 0.55853(19) 0.36764(16) 0.0276(5) Uani 1 1 d . . .
H27A H 0.8786 0.6197 0.3599 0.041 Uiso 1 1 calc R . .
H27B H 0.8632 0.5053 0.3071 0.041 Uiso 1 1 calc R . .
H27C H 0.9811 0.5594 0.3986 0.041 Uiso 1 1 calc R . .
C28 C 0.7554(3) 0.44689(16) 0.43314(15) 0.0238(5) Uani 1 1 d . . .
H28A H 0.8557 0.4427 0.4598 0.036 Uiso 1 1 calc R . .
H28B H 0.7295 0.3958 0.3716 0.036 Uiso 1 1 calc R . .
H28C H 0.6794 0.4393 0.4725 0.036 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 1.7401(13) . ?
Si1 O2 1.7649(15) . ?
Si1 N2 1.9790(17) . ?
Si1 N4 1.9940(16) . ?
Si1 Br1 2.4503(6) . ?
Si1 H1 1.34(2) . ?
Si2 O3 1.7470(14) . ?
Si2 O4 1.7536(16) . ?
Si2 N7 1.9775(18) . ?
Si2 N6 2.0073(19) . ?
Si2 Br2 2.4374(6) . ?
Si2 H2 1.44(3) . ?
N1 C8 1.284(3) . ?
N1 N2 1.468(2) . ?
N2 C14 1.487(3) . ?
N2 C13 1.492(3) . ?
N3 C1 1.285(3) . ?
N3 N4 1.477(2) . ?
N4 C6 1.485(2) . ?
N4 C7 1.488(2) . ?
N5 C15 1.286(3) . ?
N5 N6 1.465(2) . ?
N6 C21 1.485(3) . ?
N6 C20 1.492(3) . ?
N7 N8 1.477(2) . ?
N7 C22 1.485(3) . ?
N7 C23 1.491(2) . ?
N8 C24 1.281(3) . ?
O1 C8 1.331(2) . ?
O2 C1 1.317(2) . ?
O3 C15 1.321(2) . ?
O4 C24 1.321(2) . ?
C1 C2 1.514(3) . ?
C2 C5 1.524(3) . ?
C2 C4 1.530(3) . ?
C2 C3 1.539(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.506(3) . ?
C9 C12 1.526(3) . ?
C9 C11 1.532(3) . ?
C9 C10 1.533(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.509(3) . ?
C16 C18 1.522(3) . ?
C16 C17 1.523(3) . ?
C16 C19 1.529(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.503(3) . ?
C25 C28 1.524(3) . ?
C25 C26 1.532(3) . ?
C25 C27 1.535(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
