#------------------------------------------------------------------------------
#$Date: 2015-03-10 20:57:51 +0200 (Tue, 10 Mar 2015) $
#$Revision: 133773 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062707.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_4062707
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 Cl N4 O2 Si'
_chemical_formula_weight         350.97
_chemical_melting_point          366.6(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                113.0730(10)
_cell_angle_beta                 93.8240(10)
_cell_angle_gamma                96.6450(10)
_cell_formula_units_Z            4
_cell_length_a                   8.8906(4)
_cell_length_b                   15.1374(7)
_cell_length_c                   15.6639(7)
_cell_measurement_temperature    100(2)
_cell_volume                     1911.86(15)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.219
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '93-94\%' was changed to '366.6(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               4062707
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 0.69213(3) 0.28604(2) 1.01385(2) 0.01359(7) Uani 1 1 d . . .
Si2 Si 0.14554(4) 0.18787(2) 0.36307(2) 0.01875(8) Uani 1 1 d . . .
H1 H 0.8387(16) 0.2813(11) 1.0440(10) 0.019(3) Uiso 1 1 d . . .
H2 H 0.2922(19) 0.1633(12) 0.3497(12) 0.031(4) Uiso 1 1 d . . .
Cl1 Cl 0.63880(3) 0.32461(2) 1.161131(19) 0.02018(7) Uani 1 1 d . . .
Cl2 Cl 0.06417(4) 0.08089(2) 0.21700(2) 0.02970(8) Uani 1 1 d . . .
N1 N 0.46026(11) 0.12894(7) 0.97421(7) 0.0187(2) Uani 1 1 d . . .
N2 N 0.62693(10) 0.14521(7) 0.97824(7) 0.01693(19) Uani 1 1 d . . .
N3 N 0.73022(10) 0.42577(7) 1.03595(6) 0.01493(18) Uani 1 1 d . . .
N4 N 0.72193(11) 0.43146(7) 0.94412(7) 0.01664(19) Uani 1 1 d . . .
N5 N -0.06612(12) 0.07088(8) 0.41632(9) 0.0254(2) Uani 1 1 d . . .
N6 N 0.09971(11) 0.08987(8) 0.41786(8) 0.0236(2) Uani 1 1 d . . .
N7 N 0.19021(12) 0.38839(7) 0.40620(7) 0.0199(2) Uani 1 1 d . . .
N8 N 0.17089(11) 0.29643(7) 0.32212(7) 0.0193(2) Uani 1 1 d . . .
O1 O 0.50011(9) 0.28290(6) 0.97840(6) 0.01566(16) Uani 1 1 d . . .
O2 O 0.73843(9) 0.27044(6) 0.90080(6) 0.01768(16) Uani 1 1 d . . .
O3 O -0.04440(9) 0.20351(6) 0.37928(6) 0.01925(17) Uani 1 1 d . . .
O4 O 0.21105(10) 0.28100(6) 0.47418(6) 0.02252(18) Uani 1 1 d . . .
C1 C 0.40930(12) 0.20450(8) 0.97291(8) 0.0160(2) Uani 1 1 d . . .
C2 C 0.24030(13) 0.20788(9) 0.96410(9) 0.0207(2) Uani 1 1 d . . .
C3 C 0.15224(14) 0.12569(9) 0.98247(11) 0.0268(3) Uani 1 1 d . . .
H3A H 0.1701 0.0630 0.9363 0.040 Uiso 1 1 calc R . .
H3B H 0.0430 0.1296 0.9774 0.040 Uiso 1 1 calc R . .
H3C H 0.1871 0.1316 1.0454 0.040 Uiso 1 1 calc R . .
C4 C 0.21222(15) 0.30633(9) 1.03555(11) 0.0288(3) Uani 1 1 d . . .
H4A H 0.2598 0.3169 1.0977 0.043 Uiso 1 1 calc R . .
H4B H 0.1022 0.3067 1.0365 0.043 Uiso 1 1 calc R . .
H4C H 0.2567 0.3582 1.0180 0.043 Uiso 1 1 calc R . .
C5 C 0.19013(16) 0.19767(12) 0.86497(11) 0.0347(3) Uani 1 1 d . . .
H5A H 0.2514 0.2484 0.8524 0.052 Uiso 1 1 calc R . .
H5B H 0.0821 0.2045 0.8591 0.052 Uiso 1 1 calc R . .
H5C H 0.2047 0.1336 0.8199 0.052 Uiso 1 1 calc R . .
C6 C 0.66272(15) 0.08256(9) 0.88404(9) 0.0241(3) Uani 1 1 d . . .
H6A H 0.6235 0.0145 0.8699 0.036 Uiso 1 1 calc R . .
H6B H 0.7735 0.0903 0.8832 0.036 Uiso 1 1 calc R . .
H6C H 0.6147 0.1016 0.8370 0.036 Uiso 1 1 calc R . .
C7 C 0.68930(14) 0.10741(9) 1.04560(10) 0.0237(3) Uani 1 1 d . . .
H7A H 0.6546 0.1408 1.1066 0.035 Uiso 1 1 calc R . .
H7B H 0.8010 0.1191 1.0520 0.035 Uiso 1 1 calc R . .
H7C H 0.6533 0.0375 1.0225 0.035 Uiso 1 1 calc R . .
C8 C 0.62371(13) 0.49003(8) 1.08887(8) 0.0189(2) Uani 1 1 d . . .
H8A H 0.6429 0.5527 1.0837 0.028 Uiso 1 1 calc R . .
H8B H 0.6398 0.5004 1.1548 0.028 Uiso 1 1 calc R . .
H8C H 0.5182 0.4593 1.0630 0.028 Uiso 1 1 calc R . .
C9 C 0.88775(13) 0.46926(9) 1.08230(8) 0.0192(2) Uani 1 1 d . . .
H9A H 0.9606 0.4325 1.0442 0.029 Uiso 1 1 calc R . .
H9B H 0.8991 0.4671 1.1441 0.029 Uiso 1 1 calc R . .
H9C H 0.9077 0.5369 1.0893 0.029 Uiso 1 1 calc R . .
C10 C 0.72824(12) 0.34675(8) 0.88124(8) 0.0164(2) Uani 1 1 d . . .
C11 C 0.72012(13) 0.32937(9) 0.77903(8) 0.0196(2) Uani 1 1 d . . .
C12 C 0.85300(15) 0.27719(10) 0.73814(9) 0.0259(3) Uani 1 1 d . . .
H12A H 0.9499 0.3190 0.7700 0.039 Uiso 1 1 calc R . .
H12B H 0.8465 0.2628 0.6712 0.039 Uiso 1 1 calc R . .
H12C H 0.8475 0.2164 0.7470 0.039 Uiso 1 1 calc R . .
C13 C 0.56767(15) 0.26407(11) 0.73036(9) 0.0297(3) Uani 1 1 d . . .
H13A H 0.5636 0.2028 0.7384 0.044 Uiso 1 1 calc R . .
H13B H 0.5587 0.2505 0.6636 0.044 Uiso 1 1 calc R . .
H13C H 0.4834 0.2972 0.7581 0.044 Uiso 1 1 calc R . .
C14 C 0.72788(15) 0.42461(10) 0.76617(9) 0.0243(3) Uani 1 1 d . . .
H14A H 0.6414 0.4568 0.7913 0.036 Uiso 1 1 calc R . .
H14B H 0.7236 0.4111 0.6995 0.036 Uiso 1 1 calc R . .
H14C H 0.8236 0.4671 0.7994 0.036 Uiso 1 1 calc R . .
C15 C -0.12551(13) 0.13441(9) 0.39540(9) 0.0205(2) Uani 1 1 d . . .
C16 C -0.29622(14) 0.13228(9) 0.38707(10) 0.0237(3) Uani 1 1 d . . .
C17 C -0.37630(17) 0.04455(14) 0.39967(18) 0.0528(5) Uani 1 1 d . . .
H17A H -0.3476 -0.0149 0.3540 0.079 Uiso 1 1 calc R . .
H17B H -0.4870 0.0421 0.3901 0.079 Uiso 1 1 calc R . .
H17C H -0.3459 0.0499 0.4630 0.079 Uiso 1 1 calc R . .
C18 C -0.33128(16) 0.22626(11) 0.46147(10) 0.0305(3) Uani 1 1 d . . .
H18A H -0.2992 0.2291 0.5237 0.046 Uiso 1 1 calc R . .
H18B H -0.4412 0.2279 0.4546 0.046 Uiso 1 1 calc R . .
H18C H -0.2759 0.2821 0.4538 0.046 Uiso 1 1 calc R . .
C19 C -0.34902(16) 0.12701(12) 0.29000(10) 0.0346(3) Uani 1 1 d . . .
H19A H -0.2978 0.1840 0.2825 0.052 Uiso 1 1 calc R . .
H19B H -0.4597 0.1259 0.2832 0.052 Uiso 1 1 calc R . .
H19C H -0.3235 0.0678 0.2422 0.052 Uiso 1 1 calc R . .
C20 C 0.14691(16) -0.00586(10) 0.36544(12) 0.0339(3) Uani 1 1 d . . .
H20A H 0.1274 -0.0477 0.3992 0.051 Uiso 1 1 calc R . .
H20B H 0.2560 0.0034 0.3594 0.051 Uiso 1 1 calc R . .
H20C H 0.0885 -0.0364 0.3031 0.051 Uiso 1 1 calc R . .
C21 C 0.16715(16) 0.12470(10) 0.51716(11) 0.0305(3) Uani 1 1 d . . .
H21A H 0.1272 0.1836 0.5550 0.046 Uiso 1 1 calc R . .
H21B H 0.2784 0.1392 0.5215 0.046 Uiso 1 1 calc R . .
H21C H 0.1402 0.0742 0.5403 0.046 Uiso 1 1 calc R . .
C22 C 0.04459(14) 0.30353(10) 0.25912(9) 0.0238(2) Uani 1 1 d . . .
H22A H -0.0510 0.3023 0.2867 0.036 Uiso 1 1 calc R . .
H22B H 0.0345 0.2485 0.1982 0.036 Uiso 1 1 calc R . .
H22C H 0.0669 0.3645 0.2509 0.036 Uiso 1 1 calc R . .
C23 C 0.31542(14) 0.29748(10) 0.27930(9) 0.0253(3) Uani 1 1 d . . .
H23A H 0.3324 0.3550 0.2649 0.038 Uiso 1 1 calc R . .
H23B H 0.3081 0.2387 0.2216 0.038 Uiso 1 1 calc R . .
H23C H 0.4008 0.2994 0.3233 0.038 Uiso 1 1 calc R . .
C24 C 0.21172(13) 0.36982(8) 0.47856(8) 0.0188(2) Uani 1 1 d . . .
C25 C 0.24270(14) 0.45038(9) 0.57527(8) 0.0207(2) Uani 1 1 d . . .
C26 C 0.11411(17) 0.43626(11) 0.63133(10) 0.0313(3) Uani 1 1 d . . .
H26A H 0.0162 0.4380 0.5998 0.047 Uiso 1 1 calc R . .
H26B H 0.1319 0.4884 0.6943 0.047 Uiso 1 1 calc R . .
H26C H 0.1120 0.3734 0.6358 0.047 Uiso 1 1 calc R . .
C27 C 0.39549(16) 0.44348(10) 0.62140(9) 0.0287(3) Uani 1 1 d . . .
H27A H 0.3899 0.3803 0.6255 0.043 Uiso 1 1 calc R . .
H27B H 0.4180 0.4954 0.6844 0.043 Uiso 1 1 calc R . .
H27C H 0.4764 0.4503 0.5839 0.043 Uiso 1 1 calc R . .
C28 C 0.24892(17) 0.54950(9) 0.57085(9) 0.0275(3) Uani 1 1 d . . .
H28A H 0.3275 0.5572 0.5322 0.041 Uiso 1 1 calc R . .
H28B H 0.2737 0.6007 0.6341 0.041 Uiso 1 1 calc R . .
H28C H 0.1496 0.5544 0.5434 0.041 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 1.7490(8) . ?
Si1 O2 1.7757(9) . ?
Si1 N2 1.9825(10) . ?
Si1 N3 1.9883(10) . ?
Si1 Cl1 2.2454(4) . ?
Si2 O3 1.7535(9) . ?
Si2 O4 1.7628(9) . ?
Si2 N8 1.9806(11) . ?
Si2 N6 2.0019(11) . ?
Si2 Cl2 2.2327(5) . ?
N1 C1 1.2848(15) . ?
N1 N2 1.4667(13) . ?
N2 C6 1.4878(15) . ?
N2 C7 1.4889(15) . ?
N3 N4 1.4718(13) . ?
N3 C9 1.4827(14) . ?
N3 C8 1.4886(14) . ?
N4 C10 1.2853(15) . ?
N5 C15 1.2856(16) . ?
N5 N6 1.4658(14) . ?
N6 C20 1.4847(17) . ?
N6 C21 1.4888(18) . ?
N7 C24 1.2781(16) . ?
N7 N8 1.4762(13) . ?
N8 C22 1.4864(16) . ?
N8 C23 1.4900(15) . ?
O1 C1 1.3255(14) . ?
O2 C10 1.3170(14) . ?
O3 C15 1.3171(15) . ?
O4 C24 1.3184(14) . ?
C1 C2 1.5083(15) . ?
C2 C3 1.5260(17) . ?
C2 C5 1.5289(19) . ?
C2 C4 1.5336(18) . ?
C10 C11 1.5124(16) . ?
C11 C14 1.5265(17) . ?
C11 C12 1.5330(17) . ?
C11 C13 1.5352(17) . ?
C15 C16 1.5101(16) . ?
C16 C17 1.5213(19) . ?
C16 C18 1.5266(19) . ?
C16 C19 1.5297(19) . ?
C24 C25 1.5088(16) . ?
C25 C28 1.5239(17) . ?
C25 C27 1.5295(17) . ?
C25 C26 1.5324(17) . ?
