#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003553.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_2003553
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	1152
_journal_page_last    	1155
_publ_section_title
;
Tris(n-butyl)phosphine, Tris(tert-butyl)phosphine and
Tris(trimethylsilyl)phosphine
;
_chemical_formula_sum    	'C12 H27 P'
_chemical_formula_weight    	202.32
_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_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_cell_length_a    	12.569(4)
_cell_length_b    	5.1148(7)
_cell_length_c    	21.74(1)
_cell_angle_alpha    	90
_cell_angle_beta    	104.04(4)
_cell_angle_gamma    	90
_cell_volume    	1356.1(8)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	0.99
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	6
_cell_measurement_theta_max    	18
_exptl_absorpt_coefficient_mu    	0.162
_cell_measurement_temperature    	102
_exptl_crystal_description    	'cylindrical'
_exptl_crystal_size_max    	'Height 0.6 mm'
_exptl_crystal_size_mid    	?
_exptl_crystal_size_min    	?
_exptl_crystal_size_rad    	0.1
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	3441
_reflns_number_total    	3011
_reflns_number_observed    	2482
_reflns_observed_criterion    	I>2\s(I)
_diffrn_reflns_av_R_equivalents    	0.0058
_diffrn_reflns_theta_max    	27.4
_diffrn_reflns_limit_h_min    	-15
_diffrn_reflns_limit_h_max    	15
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	6
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	28
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	30
_diffrn_standards_decay_%    	11.4
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.041
_refine_ls_wR_factor_obs    	0.049
_refine_ls_goodness_of_fit_obs    	2.0
_refine_ls_number_reflns    	2482
_refine_ls_number_parameters    	226
_refine_ls_hydrogen_treatment    	'refall isotropically'
_refine_ls_weighting_scheme    	'1/\s^2^(F)'
_refine_ls_shift/esd_max    	0.04
_refine_diff_density_max    	0.50
_refine_diff_density_min    	-0.25
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    P .1600(1) .0006(1) .0314(1) 0.019(1)
    C(1) .1422(1) -.2244(3) -.0366(1) 0.019(1)
    C(2) .1820(1) -.1032(3) -.0911(1) 0.020(1)
    C(3) .1438(1) -.2512(4) -.1533(1) 0.023(1)
    C(4) .1853(2) -.1295(5) -.2067(1) 0.034(1)
    C(5) .1255(1) -.2177(3) .0910(1) 0.019(1)
    C(6) .1466(1) -.0904(3) .1564(1) 0.020(1)
    C(7) .0926(1) -.2337(3) .2020(1) 0.022(1)
    C(8) .1110(2) -.1032(4) .2663(1) 0.029(1)
    C(9) .3107(1) .0256(3) .0581(1) 0.020(1)
    C(10) .3787(1) -.2241(3) .0701(1) 0.021(1)
    C(11) .5014(1) -.1708(4) .0920(1) 0.029(1)
    C(12) .5700(2) -.4175(4) .1011(1) 0.033(1)
    H(1a) .065(1) -.255(3) -.0497(8) .021(4)
    H(1b) .179(1) -.397(4) -.0239(7) .018(4)
    H(2a) .263(1) -.106(4) -.0816(8) .022(4)
    H(2b) .155(1) .065(4) -.0971(9) .026(5)
    H(3a) .065(1) -.252(3) -.1643(8) .022(4)
    H(3b) .168(2) -.423(4) -.1483(9) .034(5)
    H(4a) .263(2) -.138(4) -.1951(9) .042(6)
    H(4b) .162(2) .061(5) -.213(1) .042(6)
    H(4c) .159(2) -.227(4) -.245(1) .041(6)
    H(5a) .050(1) -.246(4) .0758(8) .025(5)
    H(5b) .162(1) -.377(4) .0934(8) .030(5)
    H(6a) .121(1) .068(4) .1517(8) .022(5)
    H(6b) .224(1) -.083(4) .1752(8) .021(4)
    H(7a) .017(1) -.243(3) .1843(8) .020(4)
    H(7b) .118(1) -.410(4) .2089(9) .029(5)
    H(8a) .084(1) .070(4) .2628(9) .027(5)
    H(8b) .068(2) -.191(4) .2939(9) .038(6)
    H(8c) .184(2) -.089(4) .2863(9) .033(5)
    H(9a) .335(1) .136(4) .0259(9) .032(5)
    H(9b) .324(1) .119(4) .0950(8) .021(5)
    H(10a) .355(1) -.334(4) .1036(8) .030(5)
    H(10b) .365(1) -.338(4) .0326(9) .027(5)
    H(11a) .517(2) -.062(4) .130(1) .044(6)
    H(11b) .525(2) -.058(4) .062(1) .045(6)
    H(12a) .556(2) -.521(4) .062(1) .048(6)
    H(12b) .550(2) -.535(4) .133(1) .048(6)
    H(12c) .645(2) -.393(4) .111(1) .048(6)