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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300783.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_4300783
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
'Gerd Fischer'
'Sebastian Herler'
'Peter Mayer'
'Axel Schulz'
'Alexander Villinger'
'Jan J. Weigand'
_publ_section_title
;
Mono-, Di-, and Tri-Coordinated Phosphorus Attached to an N-N Unit: An
Experimental and Theoretical Study
;
_chemical_formula_moiety  'C15 H32 Cl N2 P Si3'
_chemical_formula_sum  'C15 H32 Cl N2 P Si3'
_chemical_formula_weight  391.111
_exptl_crystal_density_diffrn  1.19015(16)
_cell_length_a  15.5811(12)
_cell_length_b  9.2489(8)
_cell_length_c  16.2147(11)
_cell_angle_alpha  90.00
_cell_angle_beta  110.908(8)
_cell_angle_gamma  90.00
_cell_volume  2182.8(3)
_cell_measurement_temperature  200(2)
_symmetry_cell_setting  momoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cl Cl 0.34679(7) 0.19498(12) 0.64359(8) 0.0345(3) Uani 1 1 d . . .
P P 0.47479(8) 0.08242(12) 0.68890(8) 0.0218(3) Uani 1 1 d . . .
Si1 Si 0.43582(8) -0.14501(13) 0.81713(9) 0.0203(3) Uani 1 1 d . . .
Si2 Si 0.33502(8) -0.21016(14) 0.56705(9) 0.0247(3) Uani 1 1 d . . .
Si3 Si 0.54533(8) -0.27491(14) 0.65140(9) 0.0270(4) Uani 1 1 d . . .
N1 N 0.4529(2) -0.0829(3) 0.7201(2) 0.0152(8) Uani 1 1 d . . .
N2 N 0.4434(2) -0.1894(3) 0.6499(2) 0.0183(9) Uani 1 1 d . . .
C1 C 0.5264(3) 0.1783(4) 0.7946(3) 0.0196(11) Uani 1 1 d . . .
C2 C 0.4820(3) 0.2648(4) 0.8362(3) 0.0238(11) Uani 1 1 d . . .
H2 H 0.4173 0.2767 0.8111 0.029 Uiso 1 1 calc R . .
C3 C 0.5309(3) 0.3338(5) 0.9136(3) 0.0323(12) Uani 1 1 d . . .
H3 H 0.4992 0.3918 0.9419 0.039 Uiso 1 1 calc R . .
C4 C 0.6240(3) 0.3211(5) 0.9509(3) 0.0370(14) Uani 1 1 d . . .
H4 H 0.6569 0.3685 1.0050 0.044 Uiso 1 1 calc R . .
C5 C 0.6692(3) 0.2390(5) 0.9094(3) 0.0382(14) Uani 1 1 d . . .
H5 H 0.7342 0.2306 0.9344 0.046 Uiso 1 1 calc R . .
C6 C 0.6216(3) 0.1683(5) 0.8315(3) 0.0309(13) Uani 1 1 d . . .
H6 H 0.6540 0.1124 0.8030 0.037 Uiso 1 1 calc R . .
C7 C 0.5459(3) -0.1378(6) 0.9141(3) 0.0430(15) Uani 1 1 d . . .
H7A H 0.5926 -0.1957 0.9017 0.065 Uiso 1 1 calc R . .
H7B H 0.5360 -0.1767 0.9663 0.065 Uiso 1 1 calc R . .
H7C H 0.5668 -0.0373 0.9252 0.065 Uiso 1 1 calc R . .
C8 C 0.3480(3) -0.0350(5) 0.8413(3) 0.0310(13) Uani 1 1 d . . .
H8A H 0.2900 -0.0390 0.7909 0.047 Uiso 1 1 calc R . .
H8B H 0.3690 0.0655 0.8520 0.047 Uiso 1 1 calc R . .
H8C H 0.3388 -0.0734 0.8938 0.047 Uiso 1 1 calc R . .
C9 C 0.3974(3) -0.3366(4) 0.8015(3) 0.0321(13) Uani 1 1 d . . .
H9A H 0.4437 -0.3954 0.7891 0.048 Uiso 1 1 calc R . .
H9B H 0.3388 -0.3434 0.7519 0.048 Uiso 1 1 calc R . .
H9C H 0.3896 -0.3719 0.8554 0.048 Uiso 1 1 calc R . .
C10 C 0.2412(3) -0.1581(4) 0.6070(3) 0.0285(12) Uani 1 1 d . . .
H10A H 0.2461 -0.2153 0.6593 0.043 Uiso 1 1 calc R . .
H10B H 0.1816 -0.1764 0.5604 0.043 Uiso 1 1 calc R . .
H10C H 0.2464 -0.0551 0.6222 0.043 Uiso 1 1 calc R . .
C11 C 0.3228(3) -0.0978(5) 0.4682(3) 0.0368(13) Uani 1 1 d . . .
H11A H 0.3714 -0.1230 0.4457 0.055 Uiso 1 1 calc R . .
H11B H 0.3278 0.0047 0.4846 0.055 Uiso 1 1 calc R . .
H11C H 0.2627 -0.1160 0.4224 0.055 Uiso 1 1 calc R . .
C12 C 0.3203(3) -0.4054(4) 0.5329(3) 0.0390(14) Uani 1 1 d . . .
H12A H 0.3271 -0.4660 0.5844 0.058 Uiso 1 1 calc R . .
H12B H 0.3671 -0.4322 0.5082 0.058 Uiso 1 1 calc R . .
H12C H 0.2591 -0.4198 0.4881 0.058 Uiso 1 1 calc R . .
C13 C 0.5582(3) -0.4606(5) 0.6972(4) 0.0443(15) Uani 1 1 d . . .
H13A H 0.5048 -0.5188 0.6630 0.066 Uiso 1 1 calc R . .
H13B H 0.5625 -0.4566 0.7590 0.066 Uiso 1 1 calc R . .
H13C H 0.6142 -0.5045 0.6939 0.066 Uiso 1 1 calc R . .
C14 C 0.5434(3) -0.2833(5) 0.5364(3) 0.0374(13) Uani 1 1 d . . .
H14A H 0.5362 -0.1855 0.5116 0.056 Uiso 1 1 calc R . .
H14B H 0.4918 -0.3436 0.5007 0.056 Uiso 1 1 calc R . .
H14C H 0.6011 -0.3250 0.5363 0.056 Uiso 1 1 calc R . .
C15 C 0.6499(3) -0.1686(5) 0.7193(3) 0.0389(14) Uani 1 1 d . . .
H15A H 0.6448 -0.0694 0.6969 0.058 Uiso 1 1 calc R . .
H15B H 0.7051 -0.2140 0.7152 0.058 Uiso 1 1 calc R . .
H15C H 0.6542 -0.1672 0.7811 0.058 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl 0.0311(7) 0.0237(7) 0.0373(8) 0.0045(6) -0.0020(6) 0.0067(5)
P 0.0242(7) 0.0173(6) 0.0241(8) 0.0030(6) 0.0087(6) -0.0010(6)
Si1 0.0214(7) 0.0207(7) 0.0204(8) 0.0033(6) 0.0094(6) 0.0013(6)
Si2 0.0253(7) 0.0200(7) 0.0270(9) -0.0050(6) 0.0069(6) -0.0012(6)
Si3 0.0279(8) 0.0241(8) 0.0347(9) -0.0001(7) 0.0181(7) 0.0050(6)
N1 0.019(2) 0.0121(19) 0.017(2) -0.0004(17) 0.0107(17) -0.0020(16)
N2 0.0209(19) 0.0127(19) 0.023(2) -0.0025(18) 0.0093(17) 0.0001(16)
C1 0.019(3) 0.013(2) 0.027(3) 0.007(2) 0.007(2) -0.005(2)
C2 0.024(3) 0.022(3) 0.023(3) 0.005(2) 0.006(2) -0.003(2)
C3 0.045(3) 0.025(3) 0.029(3) -0.002(3) 0.017(3) -0.001(2)
C4 0.045(3) 0.035(3) 0.021(3) -0.008(3) -0.001(3) -0.010(3)
C5 0.028(3) 0.037(3) 0.037(4) -0.003(3) -0.002(3) -0.006(3)
C6 0.027(3) 0.025(3) 0.041(4) -0.006(3) 0.013(3) -0.001(2)
C7 0.032(3) 0.067(4) 0.023(3) 0.024(3) 0.001(2) -0.005(3)
C8 0.040(3) 0.031(3) 0.034(4) 0.001(2) 0.028(3) -0.006(2)
C9 0.048(3) 0.022(3) 0.037(3) 0.013(2) 0.028(3) 0.002(2)
C10 0.018(3) 0.026(3) 0.036(3) -0.002(2) 0.004(2) -0.002(2)
C11 0.038(3) 0.037(3) 0.025(3) 0.005(3) 0.000(2) 0.005(2)
C12 0.030(3) 0.025(3) 0.058(4) -0.015(3) 0.012(3) -0.008(2)
C13 0.049(3) 0.034(3) 0.060(4) 0.013(3) 0.032(3) 0.021(3)
C14 0.039(3) 0.043(3) 0.042(4) -0.006(3) 0.029(3) -0.002(3)
C15 0.020(3) 0.047(3) 0.052(4) -0.003(3) 0.017(3) 0.016(2)
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
Cl P 2.1344(16) . ?
P N1 1.683(3) . ?
P C1 1.840(4) . ?
Si1 N1 1.781(3) . ?
Si1 C8 1.855(4) . ?
Si1 C9 1.858(4) . ?
Si1 C7 1.869(4) . ?
Si2 N2 1.753(3) . ?
Si2 C11 1.861(5) . ?
Si2 C10 1.862(4) . ?
Si2 C12 1.879(4) . ?
Si3 N2 1.767(3) . ?
Si3 C13 1.853(4) . ?
Si3 C14 1.855(5) . ?
Si3 C15 1.885(5) . ?
N1 N2 1.473(4) . ?
C1 C2 1.382(5) . ?
C1 C6 1.390(6) . ?
C2 C3 1.371(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.362(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
_cod_database_code 4300783