#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003554.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_2003554
loop_
_publ_author_name
'Bruckmann, J.'
'Kr\"uger, C.'
_publ_section_title
;
Tris(n-butyl)phosphine, Tris(tert-butyl)phosphine and
Tris(trimethylsilyl)phosphine
;
_journal_issue 6
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 1152
_journal_page_last 1155
_journal_volume 51
_journal_year 1995
_chemical_formula_sum 'C12 H27 P'
_chemical_formula_weight 202.32
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'P 2c'
_symmetry_space_group_name_H-M 'P 1 1 21'
_atom_type_scat_source IntTabIV
_cell_angle_alpha 90
_cell_angle_beta 111.360(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.2190(10)
_cell_length_b 13.768(5)
_cell_length_c 11.133(2)
_cell_measurement_reflns_used 25
_cell_measurement_temperature 102
_cell_measurement_theta_max 16
_cell_measurement_theta_min 8
_cell_volume 1316.0(6)
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method \w/2\q
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0071
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 3270
_diffrn_reflns_theta_max 27.4
_diffrn_standards_decay_% 6.9
_diffrn_standards_interval_time 30
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 0.167
_exptl_absorpt_correction_type none
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.02
_exptl_crystal_description cylindrical
_exptl_crystal_size_max 'Height 0.4'
_exptl_crystal_size_rad 0.1
_refine_diff_density_max 0.51
_refine_diff_density_min -0.29
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_obs 1.8
_refine_ls_hydrogen_treatment 'refall isotropically'
_refine_ls_number_parameters 226
_refine_ls_number_reflns 2412
_refine_ls_R_factor_obs 0.040
_refine_ls_shift/esd_max 0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme 1/\s^2^(F)
_refine_ls_wR_factor_obs 0.045
_reflns_number_observed 2412
_reflns_number_total 2973
_reflns_observed_criterion I>2\s(I)
_[local]_cod_data_source_file hr1046.cif
_[local]_cod_data_source_block hr1046b
_[local]_cod_cif_authors_sg_H-M 'P 21/n'
_[local]_cod_cif_authors_sg_Hall '-P 2yn'
_cod_database_code 2003554
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P .24370(10) .24950(10) .46440(10) 0.0150(10)
C(1) .4370(2) .28490(10) .4499(2) 0.0230(10)
C(2) .4015(2) .3674(2) .3494(2) 0.0320(10)
C(3) .4937(2) .1997(2) .3896(2) 0.0320(10)
C(4) .5713(2) .3163(2) .5730(2) 0.0290(10)
C(5) .2693(2) .12380(10) .54300(10) 0.0190(10)
C(6) .1351(2) .10580(10) .5905(2) 0.0250(10)
C(7) .4230(2) .10260(10) .6547(2) 0.0240(10)
C(8) .2457(2) .04870(10) .4346(2) 0.0280(10)
C(9) .2063(2) .33880(10) .58100(10) 0.0190(10)
C(10) .2283(2) .44280(10) .5408(2) 0.0290(10)
C(11) .0318(2) .33170(10) .5605(2) 0.0250(10)
C(12) .3037(2) .32710(10) .7250(2) 0.0230(10)
H(2a) .324(3) .349(2) .267(2) 0.040(6)
H(2b) .370(2) .426(2) .377(2) 0.029(5)
H(2c) .495(3) .379(2) .329(2) 0.044(6)
H(3a) .531(2) .146(2) .450(2) 0.035(6)
H(3b) .581(3) .227(2) .370(2) 0.043(6)
H(3c) .413(2) .1790(10) .310(2) 0.033(5)
H(4a) .663(2) .3300(10) .554(2) 0.036(6)
H(4b) .549(2) .376(2) .612(2) 0.030(5)
H(4c) .594(2) .2690(10) .642(2) 0.030(5)
H(6a) .144(2) .1420(10) .665(2) 0.020(5)
H(6b) .137(2) .038(2) .612(2) 0.033(5)
H(6c) .033(3) .119(2) .522(2) 0.040(6)
H(7a) .506(3) .100(2) .627(2) 0.041(6)
H(7b) .442(2) .1480(10) .726(2) 0.022(5)
H(7c) .414(2) .039(2) .688(2) 0.037(6)
H(8a) .238(2) -.017(2) .470(2) 0.036(6)
H(8b) .322(2) .0510(10) .399(2) 0.033(5)
H(8c) .149(3) .060(2) .362(2) 0.041(6)
H(10a) .169(2) .4520(10) .448(2) 0.022(5)
H(10b) .190(2) .4860(10) .589(2) 0.026(5)
H(10c) .336(2) .4620(10) .558(2) 0.030(5)
H(11a) -.028(2) .3400(10) .471(2) 0.030(5)
H(11b) -.001(2) .269(2) .589(2) 0.038(6)
H(11c) .001(2) .3850(10) .610(2) 0.028(5)
H(12a) .285(2) .2660(10) .760(2) 0.024(5)
H(12b) .413(2) .3310(10) .744(2) 0.032(5)
H(12c) .275(2) .3750(10) .772(2) 0.027(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(9) P C(5) 107.10(10) yes
C(5) P C(1) 107.80(10) yes
C(4) C(1) C(2) 109.2(2) yes
C(3) C(1) C(2) 105.2(2) yes
C(2) C(1) P 106.90(10) yes
C(8) C(5) C(6) 105.10(10) yes
C(7) C(5) C(6) 108.20(10) yes
C(6) C(5) P 108.80(10) yes
C(12) C(9) C(10) 108.20(10) yes
C(11) C(9) C(10) 105.00(10) yes
C(10) C(9) P 109.00(10) yes
C(9) P C(1) 107.40(10) yes
C(4) C(1) C(3) 108.20(10) yes
C(4) C(1) P 118.00(10) yes
C(3) C(1) P 108.60(10) yes
C(8) C(5) C(7) 109.40(10) yes
C(8) C(5) P 106.90(10) yes
C(7) C(5) P 117.80(10) yes
C(12) C(9) C(11) 109.30(10) yes
C(12) C(9) P 117.40(10) yes
C(11) C(9) P 107.20(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P C(1) 1.911(2) yes
P C(9) 1.908(2) yes
C(1) C(3) 1.534(3) yes
C(5) C(6) 1.534(2) yes
C(5) C(8) 1.544(3) yes
C(9) C(11) 1.544(2) yes
P C(5) 1.915(2) yes
C(1) C(2) 1.544(3) yes
C(1) C(4) 1.538(3) yes
C(5) C(7) 1.535(3) yes
C(9) C(10) 1.536(2) yes
C(9) C(12) 1.535(2) yes