#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003557.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_2003557
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	1155
_journal_page_last    	1158
_publ_section_title
;
Trimethylphosphine and Triethylphosphine in the Solid State
;
_chemical_formula_moiety    	'C6 H15 P1'
_chemical_formula_sum    	'C6 H15 P1'
_chemical_formula_weight    	118.16
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,z'
    '-x,-y,-z'
    '1/2-x,1/2+y,-z'
_cell_length_a    	9.495(4)
_cell_length_b    	7.421(1)
_cell_length_c    	11.151(3)
_cell_angle_alpha    	90
_cell_angle_beta    	90.71(2)
_cell_angle_gamma    	90
_cell_volume    	785.7(4)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.00
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	23
_exptl_absorpt_coefficient_mu    	0.243
_cell_measurement_temperature    	102
_exptl_crystal_description    	'cylindrical'
_exptl_crystal_size_max    	?
_exptl_crystal_size_mid    	?
_exptl_crystal_size_min    	'Height: 0.6 mm'
_exptl_crystal_size_rad    	'Diameter: 0.3 mm'
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	'see text'
_diffrn_measurement_device    	'Enraf-Nonius CAD4'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	9739
_reflns_number_total    	1805
_reflns_number_observed    	1727
_reflns_observed_criterion    	>2\s(I)
_diffrn_reflns_av_R_equivalents    	0.0476
_diffrn_reflns_theta_max    	27.5
_diffrn_reflns_limit_h_min    	-12
_diffrn_reflns_limit_h_max    	12
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	9
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	14
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	30
_diffrn_standards_decay_%    	9.8
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.059
_refine_ls_wR_factor_obs    	0.068
_refine_ls_goodness_of_fit_obs    	4.7
_refine_ls_number_reflns    	1727
_refine_ls_number_parameters    	124
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'1/\s^2^(F)'
_refine_ls_shift/esd_max    	0.04
_refine_diff_density_max    	1.04
_refine_diff_density_min    	-0.68
_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 .1752(1) .1711(1) .2565(1) 0.020(1)
    C(1) .0330(2) .0143(3) .2964(2) 0.027(1)
    C(2) .0383(3) -.1625(3) .2266(2) 0.037(1)
    C(3) .0987(2) .2666(3) .1180(2) 0.029(1)
    C(4) .1942(3) .4034(3) .0571(2) 0.034(1)
    C(5) .1358(3) .3536(3) .3631(2) 0.028(1)
    C(6) .1883(3) .3119(3) .4902(2) 0.036(1)
    H(1a) -.059(3) .081(4) .280(2) 0.034(6)
    H(1b) .047(3) -.008(4) .383(2) 0.041(7)
    H(2a) .029(4) -.132(5) .141(3) 0.058(9)
    H(2b) -.026(3) -.228(5) .252(3) 0.050(8)
    H(2c) .131(4) -.230(5) .242(3) 0.055(8)
    H(3a) .085(3) .167(4) .063(3) 0.042(8)
    H(3b) .016(3) .333(4) .136(2) 0.036(7)
    H(4a) .155(3) .436(4) -.015(3) 0.043(7)
    H(4b) .287(4) .350(5) .035(3) 0.07(1)
    H(4c) .218(3) .503(5) .112(3) 0.054(9)
    H(5a) .040(3) .376(4) .362(2) 0.040(7)
    H(5b) .181(3) .449(4) .332(2) 0.038(7)
    H(6a) .174(3) .411(5) .544(3) 0.055(8)
    H(6b) .295(3) .306(4) .493(3) 0.047(9)
    H(6c) .133(4) .230(6) .521(3) 0.054(9)