#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005131.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_2005131
loop_
_publ_author_name
'Bruckmann, J.'
'Krüger, C.'
_publ_section_title
;
 Tris(n-propyl)phosphine and Tris(isopropyl)phosphine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1733
_journal_page_last               1736
_journal_paper_doi               10.1107/S0108270195017100
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C9 H21 P'
_chemical_formula_weight         160.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 106.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.622(3)
_cell_length_b                   14.368(2)
_cell_length_c                   8.928(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    102
_cell_measurement_theta_max      16.2
_cell_measurement_theta_min      8.3
_cell_volume                     1062.1(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction
'DATAP (Coppens, Leiserowitz & Rabinovich, 1965)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976); XANADU (Roberts & Sheldrick, 1976); SYBYL (Tripos
Assoc. Inc., 19??)
;
_computing_publication_material  'DAESD (Davis & Harris, 1970)'
_computing_structure_refinement
;
SHELX93 (Sheldrick, 1993); GFMLX (Flack, 1983; Busing, Martin & Levy, 1962)
;
_computing_structure_solution    'SHELX86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2702
_diffrn_reflns_theta_max         27.54
_diffrn_standards_decay_%        25.5
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.00
_exptl_crystal_density_method    none
_exptl_crystal_description       cylindrical
_exptl_crystal_size_max          0.8
_exptl_crystal_size_rad          0.3
_refine_diff_density_max         1.24
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.75
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2000
_refine_ls_R_factor_obs          0.078
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.101
_reflns_number_observed          2000
_reflns_number_total             2440
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1100.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1062.2(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005131
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P .0324(1) .2235(1) .8070(1) .018(1)
C1 -.0922(3) .3251(2) .7159(3) .020(1)
C2 -.1435(4) .3782(2) .8426(4) .027(2)
C3 .0035(4) .3889(2) .6387(4) .028(2)
C4 -.1166(3) .1364(2) .8386(4) .022(2)
C5 -.2950(4) .1525(2) .7540(4) .029(2)
C6 -.0932(4) .1236(3) 1.0133(4) .035(2)
C7 .0927(3) .1715(2) .6413(3) .020(1)
C8 -.0427(4) .1437(2) .4965(4) .029(2)
C9 .2072(4) .0898(2) .7016(4) .027(2)
H1 -.177(5) .303(3) .648(5) ?
H2a -.195(5) .341(3) .911(6) ?
H2b -.041(4) .410(2) .915(4) ?
H2c -.219(5) .427(3) .793(5) ?
H3a .050(5) .362(3) .557(5) ?
H3b .129(5) .405(3) .726(5) ?
H3c -.046(4) .444(3) .613(5) ?
H4 -.078(4) .081(3) .809(4) ?
H5a -.319(6) .160(4) .623(7) ?
H5b -.349(4) .210(3) .792(5) ?
H5c -.362(4) .099(3) .778(4) ?
H6a -.124(8) .181(5) 1.055(8) ?
H6b .023(4) .110(2) 1.069(4) ?
H6c -.177(6) .077(3) 1.016(6) ?
H7 .148(5) .220(3) .603(5) ?
H8a -.118(4) .197(3) .463(5) ?
H8b .008(4) .124(2) .411(5) ?
H8c -.118(5) .090(3) .516(5) ?
H9a .258(5) .064(3) .629(5) ?
H9b .300(5) .109(3) .783(5) ?
H9c .155(5) .039(3) .747(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
C7 P C4 102.00(10) yes
C4 P C1 104.70(10) yes
C3 C1 P 110.5(2) yes
C6 C4 C5 110.5(3) yes
C5 C4 P 117.5(2) yes
C9 C7 P 109.0(2) yes
C7 P C1 102.90(10) yes
C3 C1 C2 109.9(2) yes
C2 C1 P 108.6(2) yes
C6 C4 P 109.5(2) yes
C9 C7 C8 111.1(3) yes
C8 C7 P 117.4(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P C1 1.860(3) yes
P C7 1.856(3) yes
C1 C3 1.522(4) yes
C4 C6 1.527(5) yes
C7 C9 1.533(4) yes
P C4 1.872(3) yes
C1 C2 1.529(5) yes
C4 C5 1.531(4) yes
C7 C8 1.534(5) yes
