#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200669.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_2200669
loop_
_publ_author_name
'Wendt Ola F.'
_publ_section_title
;
Chloro(methyl)(\h^5^-pentamethylcyclopentadienyl)(trimethylphosphine)-
rhodium(III)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m517
_journal_page_last               m518
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Rh Cl (C1 H3) (C10 H15) (C3 H9 P1)]'
_chemical_formula_moiety         'C14 H27 Cl P Rh'
_chemical_formula_sum            'C14 H27 Cl P Rh'
_chemical_formula_weight         364.69
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.9295(18)
_cell_length_b                   14.792(3)
_cell_length_c                   25.812(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3409.2(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.421
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200669
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Rh1 .12832(4) .03649(2) .375688(13) .04062(13) Uani d . 1 . . Rh
P1 .25862(15) .13623(8) .42319(5) .0573(3) Uani d . 1 . . P
Cl1 .3596(2) -.03410(13) .35468(10) .1085(7) Uani d . 1 . . Cl
C1 .0574(6) .0724(4) .29544(17) .0625(13) Uani d . 1 . . C
C2 .0000(7) -.0168(4) .3082(2) .0765(18) Uani d . 1 . . C
C3 -.0952(6) -.0099(4) .3484(3) .0711(16) Uani d . 1 . . C
C4 -.1018(5) .0816(4) .36464(19) .0608(14) Uani d . 1 . . C
C5 -.0137(5) .1319(3) .33066(19) .0578(12) Uani d . 1 . . C
C6 .1513(6) .2128(4) .4643(2) .0861(19) Uani d . 1 . . C
H6A .0750 .2418 .4440 .129 Uiso calc R 1 . . H
H6B .2169 .2577 .4786 .129 Uiso calc R 1 . . H
H6C .1054 .1792 .4918 .129 Uiso calc R 1 . . H
C7 .3952(7) .0891(5) .4681(2) .098(2) Uani d . 1 . . C
H7A .3462 .0475 .4911 .147 Uiso calc R 1 . . H
H7B .4398 .1370 .4879 .147 Uiso calc R 1 . . H
H7C .4716 .0578 .4490 .147 Uiso calc R 1 . . H
C8 .3693(6) .2120(5) .3838(2) .092(2) Uani d . 1 . . C
H8A .3061 .2407 .3586 .138 Uiso calc R 1 . . H
H8B .4464 .1784 .3665 .138 Uiso calc R 1 . . H
H8C .4142 .2573 .4055 .138 Uiso calc R 1 . . H
C9 .1169(5) -.0552(3) .44538(15) .0425(10) Uani d . 1 . . C
H9A .2149 -.0784 .4528 .064 Uiso calc R 1 . . H
H9B .0500 -.1045 .4383 .064 Uiso calc R 1 . . H
H9C .0809 -.0217 .4747 .064 Uiso calc R 1 . . H
C11 .1576(9) .0954(7) .2524(2) .135(3) Uani d . 1 . . C
H11A .1887 .0410 .2352 .203 Uiso calc R 1 . . H
H11B .2439 .1266 .2656 .203 Uiso calc R 1 . . H
H11C .1057 .1337 .2283 .203 Uiso calc R 1 . . H
C21 .0412(11) -.1013(5) .2778(3) .155(4) Uani d . 1 . . C
H21A .1107 -.0858 .2508 .233 Uiso calc R 1 . . H
H21B -.0475 -.1268 .2627 .233 Uiso calc R 1 . . H
H21C .0864 -.1447 .3006 .233 Uiso calc R 1 . . H
C31 -.1902(10) -.0857(6) .3732(3) .153(4) Uani d . 1 . . C
H31A -.2471 -.0613 .4015 .229 Uiso calc R 1 . . H
H31B -.1254 -.1326 .3858 .229 Uiso calc R 1 . . H
H31C -.2573 -.1102 .3478 .229 Uiso calc R 1 . . H
C41 -.2081(8) .1181(6) .4017(3) .132(3) Uani d . 1 . . C
H41A -.2540 .0695 .4205 .197 Uiso calc R 1 . . H
H41B -.2838 .1518 .3837 .197 Uiso calc R 1 . . H
H41C -.1567 .1573 .4255 .197 Uiso calc R 1 . . H
C51 -.0053(8) .2339(3) .3270(3) .108(2) Uani d . 1 . . C
H51A .0631 .2506 .3000 .162 Uiso calc R 1 . . H
H51B .0291 .2581 .3594 .162 Uiso calc R 1 . . H
H51C -.1029 .2576 .3193 .162 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rh1 .0427(2) .03817(19) .0410(2) .00554(13) .00158(15) -.00069(13)
P1 .0553(7) .0559(7) .0609(7) -.0074(6) .0000(6) -.0080(6)
Cl1 .0939(14) .1314(17) .1002(14) .0398(11) .0052(11) -.0156(11)
C1 .053(3) .093(4) .042(3) .016(3) .003(2) .015(3)
C2 .091(4) .058(3) .081(4) .025(3) -.051(4) -.020(3)
C3 .055(3) .071(3) .086(4) -.015(3) -.024(3) .019(3)
C4 .044(3) .085(4) .054(3) .015(2) .001(2) .009(3)
C5 .061(3) .045(2) .067(3) .009(2) -.014(3) .004(2)
C6 .102(5) .074(4) .083(4) -.010(3) .009(3) -.038(3)
C7 .077(4) .132(6) .084(4) -.017(4) -.030(3) -.001(4)
C8 .082(5) .080(4) .115(6) -.023(3) .007(3) .014(3)
C9 .051(3) .038(2) .039(2) -.0003(18) -.0064(19) .0061(16)
C11 .124(6) .220(8) .060(4) .046(6) .023(4) .047(5)
C21 .239(10) .099(5) .127(6) .064(6) -.111(7) -.061(5)
C31 .107(6) .123(7) .228(12) -.050(6) -.052(6) .080(7)
C41 .074(5) .204(10) .117(6) .052(5) .024(4) .028(6)
C51 .133(6) .054(3) .136(6) .014(4) -.039(5) .016(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 C4 . 2.179(4) yes
Rh1 C5 . 2.225(4) yes
Rh1 C3 . 2.225(5) yes
Rh1 C2 . 2.228(5) yes
Rh1 C1 . 2.230(4) yes
Rh1 P1 . 2.2436(13) yes
Rh1 C9 . 2.255(4) yes
Rh1 Cl1 . 2.3764(18) yes
P1 C8 . 1.807(6) yes
P1 C7 . 1.822(6) yes
P1 C6 . 1.823(5) yes
C1 C5 . 1.415(6) yes
C1 C2 . 1.453(8) yes
C1 C11 . 1.466(8) no
C2 C3 . 1.344(8) yes
C2 C21 . 1.522(8) no
C3 C4 . 1.419(9) yes
C3 C31 . 1.545(10) no
C4 C5 . 1.393(7) yes
C4 C41 . 1.452(8) no
C5 C51 . 1.513(6) no