#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/05/2200532.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_2200532
loop_
_publ_author_name
'Li, Zhengkai'
'Zhou, Zhongyuan'
_publ_section_title
;
trans-Tetrachloro-bis(triphenylphosphine)osmium(IV)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m291
_journal_page_last               m292
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C36 H30 Cl4 Os P2'
_chemical_formula_sum            'C36 H30 Cl4 Os P2'
_chemical_formula_weight         856.54
_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'
_cell_angle_alpha                90
_cell_angle_beta                 117.425(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3364(9)
_cell_length_b                   20.948(2)
_cell_length_c                   9.6251(9)
_cell_measurement_temperature    294(2)
_cell_volume                     1670.9(3)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.702
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2200532
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
_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
Os1 .0000 .5000 .0000 .02692(8) Uani d S 1 . . Os
Cl1 -.02973(14) .52136(6) -.24674(13) .0406(3) Uani d . 1 . . Cl
Cl2 .23832(14) .55820(6) .11330(14) .0459(3) Uani d . 1 . . Cl
P1 .16725(13) .40280(5) .02986(12) .0292(2) Uani d . 1 . . P
C1 .3804(5) .4102(2) .1714(5) .0343(9) Uani d . 1 . . C
C2 .5065(6) .3981(3) .1369(6) .0509(12) Uani d . 1 . . C
H2A .4798 .3867 .0331 .042 Uiso d . 1 . . H
C3 .6625(7) .4013(3) .2523(8) .0691(17) Uani d . 1 . . C
H3A .7317 .3842 .2281 .062 Uiso d . 1 . . H
C4 .6988(6) .4155(3) .4024(7) .0661(17) Uani d . 1 . . C
H4A .8052 .4218 .4886 .081 Uiso d . 1 . . H
C5 .5765(6) .4273(3) .4389(6) .0650(16) Uani d . 1 . . C
H5A .5996 .4369 .5414 .078 Uiso calc R 1 . . H
C6 .4184(6) .4251(3) .3236(6) .0555(14) Uani d . 1 . . C
H6A .3359 .4339 .3493 .067 Uiso calc R 1 . . H
C7 .1138(5) .32993(19) .0984(5) .0350(10) Uani d . 1 . . C
C8 -.0207(6) .3227(2) .1166(7) .0556(14) Uani d . 1 . . C
H8A -.0932 .3564 .0923 .067 Uiso calc R 1 . . H
C9 -.0518(8) .2658(3) .1709(8) .0722(18) Uani d . 1 . . C
H9A -.1450 .2623 .1826 .087 Uiso calc R 1 . . H
C10 .0460(7) .2166(3) .2065(8) .0685(17) Uani d . 1 . . C
H10A .0247 .1792 .2459 .082 Uiso calc R 1 . . H
C11 .1791(8) .2218(3) .1842(9) .0893(19) Uani d . 1 . . C
H11A .2588 .1883 .2088 .105 Uiso d . 1 . . H
C12 .2146(7) .2783(3) .1329(8) .0730(15) Uani d . 1 . . C
H12A .3101 .2831 .1071 .091 Uiso d . 1 . . H
C13 .1654(5) .3819(2) -.1535(5) .0331(9) Uani d . 1 . . C
C14 .0885(6) .3280(2) -.2372(6) .0487(12) Uani d . 1 . . C
H14A .0412 .2996 -.1963 .058 Uiso calc R 1 . . H
C15 .0816(7) .3160(3) -.3819(6) .0635(15) Uani d . 1 . . C
H15A .0293 .2796 -.4373 .076 Uiso calc R 1 . . H
C16 .1505(7) .3570(3) -.4435(6) .0644(16) Uani d . 1 . . C
H16A .1449 .3486 -.5408 .077 Uiso calc R 1 . . H
C17 .2274(8) .4103(3) -.3629(6) .0604(16) Uani d . 1 . . C
H17A .2790 .4386 -.3868 .071 Uiso d . 1 . . H
C18 .2355(6) .4237(2) -.2182(6) .0483(12) Uani d . 1 . . C
H18A .2875 .4605 -.1644 .058 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
Os1 .02432(12) .02939(13) .02396(12) -.00038(10) .00847(9) .00007(9)
Cl1 .0425(6) .0490(6) .0307(6) .0083(5) .0172(5) .0058(5)
Cl2 .0336(6) .0444(7) .0474(7) -.0097(5) .0081(5) -.0006(5)
P1 .0265(5) .0317(6) .0287(5) .0011(4) .0121(4) .0014(4)
C1 .025(2) .036(2) .038(2) -.0007(18) .0118(19) .0014(18)
C2 .034(3) .071(3) .048(3) -.004(2) .018(2) -.007(2)
C3 .035(3) .094(5) .080(4) .006(3) .027(3) -.001(4)
C4 .031(3) .074(4) .069(4) .005(3) .001(3) -.012(3)
C5 .044(3) .097(5) .036(3) .013(3) .003(2) -.007(3)
C6 .032(3) .086(4) .038(3) .015(3) .007(2) .002(3)
C7 .032(2) .033(2) .038(2) -.0003(19) .015(2) .0032(18)
C8 .048(3) .041(3) .087(4) .003(2) .039(3) .010(3)
C9 .065(4) .051(3) .118(6) -.002(3) .056(4) .016(3)
C10 .056(4) .051(3) .097(5) -.003(3) .034(4) .025(3)
C11 .065(4) .074(5) .107(5) .010(3) .021(4) .049(4)
C12 .049(3) .073(4) .093(3) .012(3) .028(3) .040(3)
C13 .030(2) .040(2) .028(2) .0116(18) .0121(18) .0027(18)
C14 .041(3) .056(3) .049(3) .004(2) .021(2) -.004(2)
C15 .055(4) .075(4) .050(3) .007(3) .015(3) -.020(3)
C16 .069(4) .090(5) .035(3) .024(3) .025(3) .004(3)
C17 .076(4) .069(4) .051(3) .024(3) .042(3) .020(3)
C18 .062(3) .045(3) .046(3) .015(2) .033(3) .008(2)
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
Os1 Cl1 3_565 2.3044(11) ?
Os1 Cl1 . 2.3044(11) ?
Os1 Cl2 3_565 2.3220(11) ?
Os1 Cl2 . 2.3220(11) ?
Os1 P1 3_565 2.5007(11) ?
Os1 P1 . 2.5007(11) ?
P1 C13 . 1.811(4) ?
P1 C7 . 1.822(4) ?
P1 C1 . 1.829(4) ?
C1 C6 . 1.375(6) ?
C1 C2 . 1.385(6) ?
C2 C3 . 1.367(7) ?
C3 C4 . 1.356(8) ?
C4 C5 . 1.363(7) ?
C5 C6 . 1.380(7) ?
C7 C8 . 1.354(6) ?
C7 C12 . 1.370(7) ?
C8 C9 . 1.385(7) ?
C9 C10 . 1.314(8) ?
C10 C11 . 1.359(8) ?
C11 C12 . 1.381(8) ?
C13 C14 . 1.380(6) ?
C13 C18 . 1.400(6) ?
C14 C15 . 1.387(7) ?
C15 C16 . 1.362(8) ?
C16 C17 . 1.360(8) ?
C17 C18 . 1.388(7) ?