#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200145.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_2200145
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m130
_journal_page_last  m131
_publ_section_title
;
(Benzophenone imine-N)nonacarbonyldirhenium(0)(Re---Re)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  "Cabeza, Javier A."
  "del R\'io, Ignacio"
  "Zu\~niga-Villarreal, No\'e"
  "Garc\'ia-Granda, Santiago"
_chemical_formula_moiety  'C22 H11 N O9 Re2'
_chemical_formula_sum  'C22 H11 N O9 Re2'
_chemical_formula_iupac  '[Re2 (C13 H11 N1) (C1 O1)9]'
_chemical_formula_weight  805.72
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.8071(6)
_cell_length_b  13.6951(8)
_cell_length_c  16.4285(11)
_cell_angle_alpha  90.00
_cell_angle_beta  102.780(4)
_cell_angle_gamma  90.00
_cell_volume  2371.3(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.275
_diffrn_ambient_temperature  293(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
  Re1  .25591(4)  .23125(4)  .33923(2)  .03652(13) Uani d . 1 . . Re
  Re2  .48456(4)  .26694(4)  .48277(3)  .04584(15) Uani d . 1 . . Re
  N1  .1550(7)  .1688(6)  .4302(4)  .0341(19) Uani d . 1 . . N
  H1  .1893  .1150  .4508  .041 Uiso calc R 1 . . H
  O14  .1700(8)  .4435(7)  .3689(5)  .068(3) Uani d . 1 . . O
  O15  .0416(8)  .1908(7)  .1867(4)  .068(2) Uani d . 1 . . O
  O16  .3742(8)  .0282(7)  .3178(5)  .066(2) Uani d . 1 . . O
  O17  .4138(9)  .3160(7)  .2217(5)  .085(3) Uani d . 1 . . O
  O18  .7111(10)  .3128(9)  .6285(6)  .105(4) Uani d . 1 . . O
  O19  .4194(9)  .0615(7)  .5402(5)  .072(3) Uani d . 1 . . O
  O20  .2814(8)  .3488(6)  .5735(5)  .074(3) Uani d . 1 . . O
  O21  .4950(9)  .4674(8)  .3963(6)  .085(3) Uani d . 1 . . O
  O22  .6364(8)  .1639(7)  .3649(5)  .078(3) Uani d . 1 . . O
  C1  .0589(9)  .1908(8)  .4608(5)  .035(2) Uani d . 1 . . C
  C2  .0347(10)  .1340(7)  .5339(5)  .037(2) Uani d . 1 . . C
  C3  -.0879(11)  .1317(8)  .5449(6)  .049(3) Uani d . 1 . . C
  H3  -.1516  .1641  .5074  .059 Uiso calc R 1 . . H
  C4  -.1176(13)  .0811(8)  .6120(7)  .056(3) Uani d . 1 . . C
  H4  -.2002  .0799  .6199  .067 Uiso calc R 1 . . H
  C5  -.0220(14)  .0334(9)  .6658(8)  .063(4) Uani d . 1 . . C
  H5  -.0409  -.0012  .7102  .076 Uiso calc R 1 . . H
  C6  .0991(12)  .0349(8)  .6563(6)  .052(3) Uani d . 1 . . C
  H6  .1625  .0022  .6939  .063 Uiso calc R 1 . . H
  C7  .1276(11)  .0857(8)  .5899(5)  .049(3) Uani d . 1 . . C
  H7  .2108  .0871  .5832  .059 Uiso calc R 1 . . H
  C8  -.0300(9)  .2707(8)  .4255(6)  .039(2) Uani d . 1 . . C
  C9  -.0470(11)  .3485(8)  .4760(6)  .049(3) Uani d . 1 . . C
  H9  -.0013  .3517  .5310  .059 Uiso calc R 1 . . H
  C10  -.1319(12)  .4206(9)  .4439(7)  .060(3) Uani d . 1 . . C
  H10  -.1450  .4723  .4777  .072 Uiso calc R 1 . . H
  C11  -.1963(12)  .4175(10)  .3640(7)  .064(4) Uani d . 1 . . C
  H11  -.2506  .4683  .3420  .076 Uiso calc R 1 . . H
  C12  -.1820(11)  .3400(10)  .3152(6)  .055(3) Uani d . 1 . . C
  H12  -.2299  .3363  .2607  .066 Uiso calc R 1 . . H
  C13  -.0980(9)  .2675(9)  .3455(6)  .045(3) Uani d . 1 . . C
  H13  -.0871  .2157  .3112  .054 Uiso calc R 1 . . H
  C14  .1985(11)  .3651(9)  .3593(6)  .044(3) Uani d . 1 . . C
  C15  .1190(11)  .2073(8)  .2463(6)  .044(3) Uani d . 1 . . C
  C16  .3304(11)  .1019(8)  .3264(6)  .045(3) Uani d . 1 . . C
  C17  .3547(11)  .2867(9)  .2662(6)  .054(3) Uani d . 1 . . C
  C18  .6254(13)  .2947(11)  .5735(8)  .071(4) Uani d . 1 . . C
  C19  .4484(11)  .1363(11)  .5217(7)  .053(3) Uani d . 1 . . C
  C20  .3577(12)  .3186(9)  .5398(6)  .054(3) Uani d . 1 . . C
  C21  .4927(11)  .3932(10)  .4280(7)  .058(3) Uani d . 1 . . C
  C22  .5853(11)  .2033(9)  .4093(7)  .056(3) Uani d . 1 . . C
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
  Re1  .0405(2)  .0380(3)  .0323(2)  -.0003(2)  .01060(17)  .00094(19)
  Re2  .0400(3)  .0459(3)  .0493(3)  .0020(2)  .0048(2)  -.0043(2)
  N1  .042(5)  .020(5)  .039(4)  -.001(4)  .005(4)  .003(4)
  O14  .089(7)  .047(6)  .075(6)  .002(5)  .033(5)  .002(5)
  O15  .063(6)  .088(7)  .042(4)  .007(5)  -.007(4)  .001(4)
  O16  .065(6)  .054(6)  .079(6)  .011(5)  .015(5)  -.017(5)
  O17  .098(7)  .099(8)  .077(6)  -.025(6)  .061(6)  .002(5)
  O18  .070(7)  .126(11)  .100(8)  -.003(7)  -.019(6)  -.020(7)
  O19  .076(7)  .061(7)  .088(6)  .017(6)  .036(5)  .006(5)
  O20  .084(7)  .058(6)  .088(6)  .018(5)  .035(6)  -.004(5)
  O21  .096(8)  .063(7)  .096(7)  -.018(6)  .023(6)  -.003(6)
  O22  .065(6)  .089(8)  .093(7)  .000(5)  .042(6)  -.019(5)
  C1  .047(6)  .032(6)  .029(5)  -.013(5)  .014(5)  -.005(4)
  C2  .046(6)  .032(7)  .034(5)  -.011(5)  .012(5)  -.006(4)
  C3  .059(8)  .042(8)  .047(6)  -.008(6)  .015(6)  -.006(5)
  C4  .079(10)  .037(8)  .059(7)  -.013(7)  .031(7)  -.004(6)
  C5  .097(12)  .034(8)  .067(8)  -.016(8)  .039(8)  -.007(6)
  C6  .077(9)  .040(8)  .033(5)  .005(7)  .000(6)  .009(5)
  C7  .057(8)  .055(9)  .034(6)  -.001(6)  .006(5)  .000(5)
  C8  .030(5)  .039(7)  .048(6)  .006(5)  .007(4)  .006(5)
  C9  .076(9)  .039(8)  .035(6)  .003(6)  .017(6)  -.003(5)
  C10  .077(9)  .049(9)  .060(7)  .021(7)  .025(7)  .010(6)
  C11  .075(9)  .059(10)  .056(7)  .029(7)  .012(7)  .021(6)
  C12  .049(7)  .072(10)  .040(6)  .008(7)  .001(5)  .014(6)
  C13  .040(6)  .053(7)  .045(5)  .005(6)  .015(5)  -.002(5)
  C14  .062(8)  .034(8)  .039(6)  -.011(6)  .016(5)  -.008(5)
  C15  .060(8)  .040(8)  .035(6)  -.002(6)  .016(6)  .001(5)
  C16  .052(7)  .033(8)  .047(6)  -.007(6)  .007(5)  -.008(5)
  C17  .058(8)  .063(10)  .039(6)  -.017(6)  .003(5)  -.010(5)
  C18  .064(9)  .079(12)  .069(9)  .018(8)  .010(7)  .003(7)
  C19  .034(6)  .067(10)  .059(7)  .002(6)  .014(5)  -.002(7)
  C20  .072(9)  .043(8)  .043(6)  -.003(7)  -.001(6)  -.009(5)
  C21  .044(7)  .055(10)  .073(8)  -.009(7)  .006(6)  .008(7)
  C22  .048(7)  .050(9)  .063(7)  .002(6)  .002(6)  .007(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
  Re1 C15 . 1.904(11) yes
  Re1 C17 . 1.929(11) yes
  Re1 C16 . 1.976(12) yes
  Re1 C14 . 1.986(12) yes
  Re1 N1 . 2.209(7) yes
  Re1 Re2 . 3.0542(6) yes
  Re2 C18 . 1.918(14) yes
  Re2 C20 . 1.956(12) yes
  Re2 C21 . 1.960(13) yes
  Re2 C19 . 1.968(14) yes
  Re2 C22 . 1.995(12) yes
  N1 C1 . 1.285(11) yes
  N1 H1 .  .8600 ?
  O14 C14 . 1.137(13) yes
  O15 C15 . 1.160(12) yes
  O16 C16 . 1.136(12) yes
  O17 C17 . 1.146(11) yes
  O18 C18 . 1.169(15) yes
  O19 C19 . 1.133(13) yes
  O20 C20 . 1.166(12) yes
  O21 C21 . 1.145(13) yes
  O22 C22 . 1.143(12) yes
  C1 C8 . 1.486(14) ?
  C1 C2 . 1.501(12) ?
  C2 C7 . 1.373(14) ?
  C2 C3 . 1.377(13) ?
  C3 C4 . 1.398(13) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.367(16) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.352(16) ?
  C5 H5 .  .9300 ?
  C6 C7 . 1.385(12) ?
  C6 H6 .  .9300 ?
  C7 H7 .  .9300 ?
  C8 C13 . 1.357(13) ?
  C8 C9 . 1.387(14) ?
  C9 C10 . 1.372(15) ?
  C9 H9 .  .9300 ?
  C10 C11 . 1.344(15) ?
  C10 H10 .  .9300 ?
  C11 C12 . 1.359(15) ?
  C11 H11 .  .9300 ?
  C12 C13 . 1.363(14) ?
  C12 H12 .  .9300 ?
  C13 H13 .  .9300 ?