#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003556.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003556
loop_
_publ_author_name
'Bruckmann, J.'
'Kr\"uger, C.'
_publ_section_title
;
 Trimethylphosphine and Triethylphosphine in the Solid State
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1155
_journal_page_last               1158
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C3 H9 P1'
_chemical_formula_sum            'C3 H9 P'
_chemical_formula_weight         76.08
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.472(5)
_cell_length_b                   9.1170(10)
_cell_length_c                   5.1860(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    102
_cell_measurement_theta_max      18
_cell_measurement_theta_min      13
_cell_volume                     1015.2(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1383
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.00
_exptl_crystal_description       cylindrical
_exptl_crystal_size_min          'Height: 0.4 mm'
_exptl_crystal_size_rad          'diameter: 0.2 mm'
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.9
_refine_ls_number_parameters     87
_refine_ls_number_reflns         880
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      1/\s^2^(F)
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          880
_reflns_number_total             1221
_reflns_observed_criterion       >2\s(I)
_[local]_cod_data_source_file    hr1047.cif
_[local]_cod_data_source_block   hr1047a
_[local]_cod_chemical_formula_sum_orig 'C3 H9 P1'
_cod_database_code               2003556
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,z
1/2-x,1/2+y,1/2+z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,-z
1/2+x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) -.0546(2) .2500 .7476(8) 0.037(3)
C(2) .0580(2) .0971(4) .7734(5) 0.038(2)
C(3) .3055(2) .2500 .2795(8) 0.032(2)
C(4) .1930(2) .0975(3) .2495(5) 0.032(2)
P(1) .02250(10) .2500 .59730(10) 0.0250(10)
P(2) .22760(10) .2500 .4276(2) 0.0230(10)
P(1') .018(3) .2500 .935(7) 0.110(10)
P(2') .2280(10) .2500 .095(4) 0.049(5)
H(1a) -.054(2) .2500 .942(9) .050(10)
H(1b) -.079(2) .179(3) .686(6) .043(9)
H(2a) .0510(10) .115(3) .949(6) .048(9)
H(2b) .107(2) .086(4) .733(6) .060(10)
H(2c) .044(2) .007(3) .712(5) .037(9)
H(3a) .304(2) .2500 .102(8) .040(10)
H(3b) .327(2) .337(4) .337(6) .047(9)
H(4a) .2010(10) .102(3) .064(5) .034(8)
H(4b) .157(2) .089(4) .284(6) .040(10)
H(4c) .216(2) -.009(3) .309(6) .050(10)
H(1a') -.0504 .2500 .5688 .050
H(1b') -.0797 .1715 .8113 .050
H(2a') .0521 .1271 .5791 .050
H(2b') .1029 .0989 .8204 .050
H(2c') .0447 .0140 .8377 .050
H(3a') .3048 .2500 .4679 .050
H(3b') .3257 .3352 .2173 .050
H(4a') .2016 .1000 .4302 .050
H(4b') .1517 .0941 .2200 .050
H(4c') .2158 -.0032 .1886 .050
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
C(2) P(1) C(2) 3_555 99.10(10) yes
C(4) P(2) C(4) 3_555 99.10(10) yes
C(2) P(1') C(2) 3_555 99(2) yes
C(4) P(2') C(4) 3_555 103.0(10) yes
C(2) P(1) C(1) . 99.40(10) yes
C(4) P(2) C(3) . 99.10(10) yes
C(2) P(1') C(1) . 98.70(10) yes
C(4) P(2') C(3) . 98.10(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) P(1) 1.830(5) yes
C(2) P(1) 1.833(3) yes
C(3) P(2) 1.841(5) yes
C(4) P(2) 1.827(3) yes
C(1) P(1') 1.85(5) yes
C(2) P(1') 1.835(3) yes
C(3) P(2') 1.92(3) yes
C(4) P(2') 1.772(3) yes