#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008202.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_2008202
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  322
_journal_page_last  323
_publ_section_title
;
Nonacarbonyl-(\m~2~-hydrido)-\m~2~-(N-methylcarboxamido)-C:O-(N-trimethylamine)-
triosmium(3 Os-Os)
;
loop_
_publ_author_name
  "Andr\'es Vega"
  "Evgenia Spodine"
  "Alejandro Arce"
  "Jorge Manzur"
  "Ana Mar\'ia Garc\'ia"
  "Mar\'ia Teresa Garland"
_chemical_formula_moiety  '[Os3 H (C2 H4 NO)(C3 H9 N)(CO)9 ]'
_chemical_formula_sum  'C14 H14 N2 O10 Os3'
_chemical_formula_weight  940.87
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
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'
_cell_length_a  12.932(2)
_cell_length_b  11.273(2)
_cell_length_c  14.921(3)
_cell_angle_alpha  90.00
_cell_angle_beta  100.160(14)
_cell_angle_gamma  90.00
_cell_volume  2141.2(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.919
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0362
_refine_ls_wR_factor_obs  0.0671
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Os1 0.25897(4) 0.86927(4) 0.03717(3) 0.04684(14) Uani d . 1 . Os
  Os2 0.17679(4) 0.67447(4) -0.08461(3) 0.04664(14) Uani d . 1 . Os
  Os3 0.28097(4) 0.63346(5) 0.09966(3) 0.04916(14) Uani d . 1 . Os
  O1 0.3627(6) 0.8276(8) -0.0569(5) 0.052(2) Uani d . 1 . O
  C1 0.3212(9) 0.7406(11) -0.1026(8) 0.049(3) Uani d . 1 . C
  N1 0.3701(7) 0.6972(9) -0.1663(6) 0.046(2) Uani d . 1 . N
  H1A 0.3453(7) 0.6326(9) -0.1985(6) 0.080 Uiso d R 1 . H
  C2 0.4654(12) 0.7548(15) -0.1822(10) 0.086(5) Uani d . 1 . C
  H2A 0.4936(12) 0.7147(15) -0.2294(10) 0.080 Uiso d R 1 . H
  H2B 0.4491(12) 0.8354(15) -0.2003(10) 0.080 Uiso d R 1 . H
  H2C 0.5163(12) 0.7541(15) -0.1270(10) 0.080 Uiso d R 1 . H
  N2 0.2396(9) 1.0403(9) -0.0436(7) 0.060(3) Uani d . 1 . N
  C3 0.1644(15) 1.1217(15) -0.0117(13) 0.116(7) Uani d . 1 . C
  H3A 0.1579(15) 1.1931(15) -0.0473(13) 0.080 Uiso d R 1 . H
  H3B 0.0976(15) 1.0823(15) -0.0193(13) 0.080 Uiso d R 1 . H
  H3C 0.1870(15) 1.1411(15) 0.0514(13) 0.080 Uiso d R 1 . H
  C4 0.2019(14) 1.0245(14) -0.1427(9) 0.098(6) Uani d . 1 . C
  H4A 0.1956(14) 1.1008(14) -0.1717(9) 0.080 Uiso d R 1 . H
  H4B 0.2518(14) 0.9773(14) -0.1674(9) 0.080 Uiso d R 1 . H
  H4C 0.1348(14) 0.9856(14) -0.1532(9) 0.080 Uiso d R 1 . H
  C5 0.3413(13) 1.1066(15) -0.0348(13) 0.108(7) Uani d . 1 . C
  H5A 0.3302(13) 1.1783(15) -0.0698(13) 0.080 Uiso d R 1 . H
  H5B 0.3664(13) 1.1257(15) 0.0279(13) 0.080 Uiso d R 1 . H
  H5C 0.3922(13) 1.0583(15) -0.0573(13) 0.080 Uiso d R 1 . H
  C6 0.1637(10) 0.9012(13) 0.1108(8) 0.058(3) Uani d . 1 . C
  O6 0.1038(9) 0.9199(10) 0.1569(8) 0.087(3) Uani d . 1 . O
  C7 0.3631(11) 0.9244(13) 0.1292(10) 0.065(4) Uani d . 1 . C
  O7 0.4290(9) 0.9557(10) 0.1889(7) 0.091(3) Uani d . 1 . O
  C8 0.0380(10) 0.6334(11) -0.0599(9) 0.056(3) Uani d . 1 . C
  O8 -0.0447(8) 0.6151(9) -0.0507(8) 0.079(3) Uani d . 1 . O
  C9 0.2109(11) 0.5170(13) -0.1127(10) 0.068(4) Uani d . 1 . C
  O9 0.2330(9) 0.4221(10) -0.1300(8) 0.093(3) Uani d . 1 . O
  C10 0.1217(10) 0.7218(12) -0.2084(9) 0.061(3) Uani d . 1 . C
  O10 0.0938(8) 0.7513(11) -0.2804(6) 0.095(4) Uani d . 1 . O
  C11 0.1446(12) 0.6446(13) 0.1280(9) 0.066(4) Uani d . 1 . C
  O11 0.0600(8) 0.6503(11) 0.1450(8) 0.092(3) Uani d . 1 . O
  C12 0.2814(10) 0.4628(13) 0.1074(10) 0.062(4) Uani d . 1 . C
  O12 0.2851(9) 0.3643(9) 0.1151(9) 0.101(4) Uani d . 1 . O
  C13 0.3446(11) 0.6715(12) 0.2219(9) 0.062(3) Uani d . 1 . C
  O13 0.3790(9) 0.6951(11) 0.2955(7) 0.096(4) Uani d . 1 . O
  C14 0.4170(10) 0.6314(13) 0.0585(10) 0.063(4) Uani d . 1 . C
  O14 0.4965(7) 0.6291(10) 0.0376(7) 0.079(3) Uani d . 1 . O
  H1Y 0.1402 0.8195 -0.0417 0.080 Uiso d . 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 0.0520(3) 0.0442(3) 0.0453(3) -0.0043(2) 0.0113(2) -0.0022(2)
  Os2 0.0411(2) 0.0511(3) 0.0476(3) -0.0048(2) 0.0073(2) -0.0041(2)
  Os3 0.0514(3) 0.0470(3) 0.0484(3) -0.0013(2) 0.0069(2) 0.0012(2)
  O1 0.045(4) 0.067(5) 0.047(4) -0.006(4) 0.019(4) -0.009(4)
  C1 0.050(7) 0.056(8) 0.040(6) 0.000(6) 0.005(5) -0.003(6)
  N1 0.040(5) 0.062(7) 0.038(5) -0.016(5) 0.011(4) -0.018(5)
  C2 0.081(11) 0.108(14) 0.078(10) -0.012(10) 0.041(9) -0.027(9)
  N2 0.083(8) 0.045(6) 0.056(6) -0.008(6) 0.024(6) 0.004(5)
  C3 0.159(18) 0.091(13) 0.117(15) 0.056(13) 0.076(14) 0.029(11)
  C4 0.150(16) 0.072(11) 0.057(9) 0.013(11) -0.020(10) 0.013(8)
  C5 0.102(13) 0.093(13) 0.123(16) -0.031(11) 0.004(12) 0.047(11)
  C6 0.065(8) 0.072(9) 0.038(6) 0.001(7) 0.012(6) 0.004(6)
  O6 0.097(8) 0.086(8) 0.088(8) 0.003(7) 0.044(7) -0.002(6)
  C7 0.067(9) 0.064(9) 0.064(9) -0.009(8) 0.013(7) 0.006(7)
  O7 0.090(7) 0.092(8) 0.080(7) -0.009(6) -0.016(6) -0.014(6)
  C8 0.046(7) 0.047(7) 0.073(8) -0.013(6) 0.009(6) 0.006(7)
  O8 0.061(6) 0.073(7) 0.107(8) -0.012(5) 0.023(6) 0.016(6)
  C9 0.068(9) 0.053(9) 0.081(10) -0.007(7) 0.005(8) -0.011(8)
  O9 0.113(9) 0.065(7) 0.105(9) 0.011(7) 0.029(7) -0.010(6)
  C10 0.056(8) 0.064(8) 0.059(8) -0.020(7) 0.002(7) -0.009(7)
  O10 0.081(7) 0.152(11) 0.047(6) 0.002(7) -0.005(5) 0.010(7)
  C11 0.070(9) 0.064(9) 0.065(9) -0.004(8) 0.015(7) 0.000(7)
  O11 0.074(7) 0.115(10) 0.092(8) -0.002(7) 0.030(6) -0.001(7)
  C12 0.047(7) 0.062(9) 0.076(9) 0.000(7) 0.011(7) 0.017(8)
  O12 0.087(8) 0.048(6) 0.162(12) 0.005(6) 0.007(8) 0.014(7)
  C13 0.087(10) 0.050(7) 0.049(7) -0.003(7) 0.011(7) 0.001(6)
  O13 0.129(10) 0.099(9) 0.057(6) -0.017(8) 0.007(6) -0.009(6)
  C14 0.046(7) 0.066(9) 0.072(9) -0.003(7) -0.005(7) -0.009(7)
  O14 0.053(6) 0.102(8) 0.082(7) 0.003(6) 0.009(5) -0.001(6)
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 C6 . 1.825(14) N
  Os1 C7 . 1.853(14) N
  Os1 O1 . 2.157(8) Y
  Os1 N2 . 2.264(10) Y
  Os1 Os3 . 2.8149(8) Y
  Os1 Os2 . 2.9278(8) Y
  Os2 C9 . 1.894(15) N
  Os2 C10 . 1.934(14) N
  Os2 C8 . 1.950(13) N
  Os2 C1 . 2.072(12) Y
  Os2 Os3 . 2.8777(8) Y
  Os3 C11 . 1.89(2) N
  Os3 C13 . 1.912(13) N
  Os3 C12 . 1.927(15) N
  Os3 C14 . 1.963(15) N
  O1 C1 . 1.260(13) Y
  C1 N1 . 1.323(14) Y
  N1 C2 . 1.45(2) Y
  N2 C3 . 1.48(2) N
  N2 C4 . 1.48(2) N
  N2 C5 . 1.50(2) N
  C6 O6 . 1.143(15) N
  C7 O7 . 1.173(14) N
  C8 O8 . 1.122(14) N
  C9 O9 . 1.15(2) N
  C10 O10 . 1.122(15) N
  C11 O11 . 1.17(2) N
  C12 O12 . 1.12(2) N
  C13 O13 . 1.142(14) N
  C14 O14 . 1.13(2) N