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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014682.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_2014682
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m95
_journal_page_last  m97
_publ_section_title
;
fac-Tricarbonylbromo(2-pyridin-2-yl-methyl-2,3-dihydro-isoindol-1-one)
rhenium(I) methanol solvate
;
loop_
_publ_author_name
  'Wei, Lihui'
  'Zubieta, Jon'
_chemical_formula_moiety  'C17 H12 Br N2 O4 Re, C H3 OH'
_chemical_formula_sum  'C18 H16 Br N2 O5 Re'
_chemical_formula_iupac  '[Re Br (C14 H12 N2 O) (C O)3], C H3 OH'
_chemical_formula_weight  606.44
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
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  7.3195(7)
_cell_length_b  15.5186(14)
_cell_length_c  16.4240(15)
_cell_angle_alpha  90.00
_cell_angle_beta  94.182(2)
_cell_angle_gamma  90.00
_cell_volume  1860.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  90(2)
_exptl_crystal_density_diffrn  2.165
_diffrn_ambient_temperature  90(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 -0.130324(16) 0.846209(7) 0.092222(7) 0.01236(4) Uani d . 1 . . Re
  Br1 -0.43226(4) 0.75261(2) 0.08734(2) 0.01835(7) Uani d . 1 . . Br
  N1 -0.1569(4) 0.82914(16) -0.04347(16) 0.0138(5) Uani d . 1 . . N
  N2 0.1569(3) 0.68839(16) -0.01211(15) 0.0127(5) Uani d . 1 . . N
  O1 -0.1306(4) 0.84466(16) 0.27846(16) 0.0289(6) Uani d . 1 . . O
  O2 0.2191(4) 0.95403(17) 0.10857(17) 0.0307(6) Uani d . 1 . . O
  O3 -0.3282(4) 1.01925(16) 0.08551(17) 0.0307(6) Uani d . 1 . . O
  O4 0.0020(3) 0.72027(13) 0.10224(13) 0.0143(4) Uani d . 1 . . O
  O5 0.2457(4) 0.87471(19) 0.73288(17) 0.0288(6) Uani d . 1 . . O
  H5 0.2404 0.8407 0.6946 0.043 Uiso calc R 1 . . H
  C1 -0.1287(5) 0.8469(2) 0.2084(2) 0.0182(6) Uani d . 1 . . C
  C2 0.0900(5) 0.9126(2) 0.1005(2) 0.0197(6) Uani d . 1 . . C
  C3 -0.2567(5) 0.9531(2) 0.0881(2) 0.0214(7) Uani d . 1 . . C
  C4 -0.3217(4) 0.8490(2) -0.08119(19) 0.0158(6) Uani d . 1 . . C
  H4 -0.4090 0.8742 -0.0504 0.019 Uiso calc R 1 . . H
  C5 -0.3674(5) 0.8337(2) -0.1629(2) 0.0190(7) Uani d . 1 . . C
  H5A -0.4834 0.8475 -0.1861 0.023 Uiso calc R 1 . . H
  C6 -0.2384(5) 0.7976(2) -0.2095(2) 0.0200(7) Uani d . 1 . . C
  H6 -0.2662 0.7856 -0.2645 0.024 Uiso calc R 1 . . H
  C7 -0.0666(5) 0.7795(2) -0.17272(19) 0.0182(6) Uani d . 1 . . C
  H7 0.0236 0.7563 -0.2033 0.022 Uiso calc R 1 . . H
  C8 -0.0289(4) 0.79598(19) -0.09030(19) 0.0139(6) Uani d . 1 . . C
  C9 0.1560(4) 0.77363(19) -0.04950(18) 0.0129(5) Uani d . 1 . . C
  H9A 0.2468 0.7754 -0.0896 0.015 Uiso calc R 1 . . H
  H9B 0.1895 0.8163 -0.0079 0.015 Uiso calc R 1 . . H
  C10 0.0888(4) 0.67047(19) 0.05949(18) 0.0116(5) Uani d . 1 . . C
  C11 0.1367(4) 0.58012(19) 0.08062(18) 0.0132(5) Uani d . 1 . . C
  C12 0.2299(4) 0.54660(19) 0.01705(19) 0.0132(5) Uani d . 1 . . C
  C13 0.2489(4) 0.61458(19) -0.04629(19) 0.0146(6) Uani d . 1 . . C
  H13A 0.3766 0.6271 -0.0532 0.018 Uiso calc R 1 . . H
  H13B 0.1891 0.5975 -0.0984 0.018 Uiso calc R 1 . . H
  C14 0.1008(4) 0.5327(2) 0.14925(19) 0.0161(6) Uani d . 1 . . C
  H14 0.0377 0.5564 0.1910 0.019 Uiso calc R 1 . . H
  C15 0.1638(4) 0.4480(2) 0.1526(2) 0.0175(6) Uani d . 1 . . C
  H15 0.1461 0.4144 0.1983 0.021 Uiso calc R 1 . . H
  C16 0.2529(4) 0.4129(2) 0.0883(2) 0.0180(6) Uani d . 1 . . C
  H16 0.2914 0.3558 0.0914 0.022 Uiso calc R 1 . . H
  C17 0.2859(4) 0.4610(2) 0.0195(2) 0.0166(6) Uani d . 1 . . C
  H17 0.3437 0.4367 -0.0236 0.020 Uiso calc R 1 . . H
  C18 0.1110(5) 0.9402(2) 0.7179(2) 0.0287(8) Uani d . 1 . . C
  H18A 0.0698 0.9598 0.7689 0.043 Uiso calc R 1 . . H
  H18B 0.0092 0.9173 0.6846 0.043 Uiso calc R 1 . . H
  H18C 0.1634 0.9876 0.6901 0.043 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
  Re1 0.01328(6) 0.01081(6) 0.01285(6) 0.00211(4) 0.00001(4) -0.00170(4)
  Br1 0.01366(13) 0.01971(15) 0.02155(15) -0.00052(11) 0.00033(11) 0.00112(12)
  N1 0.0148(12) 0.0106(11) 0.0158(12) 0.0008(9) -0.0005(9) 0.0007(9)
  N2 0.0130(11) 0.0106(11) 0.0144(12) 0.0021(9) 0.0014(9) -0.0008(9)
  O1 0.0413(16) 0.0287(14) 0.0171(12) 0.0037(12) 0.0040(11) -0.0011(10)
  O2 0.0283(13) 0.0245(14) 0.0393(16) -0.0083(11) 0.0020(12) -0.0052(12)
  O3 0.0382(15) 0.0211(13) 0.0320(15) 0.0138(12) -0.0019(12) -0.0024(11)
  O4 0.0144(10) 0.0124(10) 0.0166(10) 0.0037(8) 0.0032(8) 0.0000(8)
  O5 0.0233(12) 0.0341(15) 0.0285(14) 0.0000(11) -0.0024(11) -0.0064(12)
  C1 0.0188(15) 0.0133(14) 0.0222(16) 0.0037(12) 0.0002(12) -0.0024(12)
  C2 0.0244(16) 0.0159(15) 0.0187(16) 0.0030(13) 0.0016(12) -0.0024(12)
  C3 0.0228(16) 0.0212(17) 0.0197(16) 0.0051(13) -0.0012(12) -0.0037(13)
  C4 0.0152(13) 0.0160(15) 0.0161(14) 0.0032(11) 0.0001(11) 0.0006(11)
  C5 0.0175(14) 0.0196(16) 0.0188(15) 0.0007(12) -0.0059(12) 0.0073(12)
  C6 0.0257(16) 0.0211(16) 0.0126(14) 0.0004(13) -0.0036(12) 0.0026(12)
  C7 0.0220(15) 0.0197(16) 0.0132(14) 0.0016(12) 0.0034(11) 0.0039(12)
  C8 0.0162(13) 0.0113(13) 0.0144(14) 0.0003(11) 0.0032(11) 0.0019(11)
  C9 0.0126(12) 0.0127(13) 0.0135(13) -0.0006(10) 0.0022(10) 0.0031(11)
  C10 0.0090(12) 0.0114(13) 0.0141(13) -0.0013(10) -0.0007(10) 0.0000(10)
  C11 0.0100(12) 0.0132(13) 0.0158(14) 0.0013(10) -0.0020(10) -0.0021(11)
  C12 0.0102(12) 0.0107(13) 0.0184(14) 0.0020(10) -0.0009(10) 0.0003(11)
  C13 0.0128(13) 0.0151(14) 0.0161(14) 0.0024(11) 0.0018(11) -0.0014(11)
  C14 0.0170(14) 0.0152(14) 0.0160(14) -0.0001(11) 0.0005(11) 0.0014(11)
  C15 0.0171(14) 0.0144(14) 0.0207(15) 0.0002(12) -0.0003(11) 0.0040(12)
  C16 0.0136(13) 0.0123(14) 0.0276(17) 0.0003(11) -0.0009(12) -0.0015(12)
  C17 0.0129(13) 0.0140(14) 0.0226(15) 0.0038(11) 0.0006(11) -0.0033(12)
  C18 0.0308(19) 0.0226(18) 0.033(2) 0.0050(15) 0.0016(15) 0.0023(15)
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 C3 . 1.898(3) y
  Re1 C1 . 1.907(3) y
  Re1 C2 . 1.910(4) y
  Re1 O4 . 2.182(2) y
  Re1 N1 . 2.239(3) y
  Re1 Br1 . 2.6409(4) y
  N1 C4 . 1.351(4) n
  N1 C8 . 1.356(4) n
  N2 C10 . 1.340(4) n
  N2 C9 . 1.458(4) n
  N2 C13 . 1.461(4) n
  O1 C1 . 1.152(4) n
  O2 C2 . 1.143(4) n
  O3 C3 . 1.151(4) n
  O4 C10 . 1.248(3) n
  O5 C18 . 1.425(4) n
  O5 H5 . 0.8200 n
  C4 C5 . 1.380(4) n
  C4 H4 . 0.9300 n
  C5 C6 . 1.377(5) n
  C5 H5A . 0.9300 n
  C6 C7 . 1.384(4) n
  C6 H6 . 0.9300 n
  C7 C8 . 1.385(4) n
  C7 H7 . 0.9300 n
  C8 C9 . 1.506(4) n
  C9 H9A . 0.9700 n
  C9 H9B . 0.9700 n
  C10 C11 . 1.480(4) n
  C11 C14 . 1.387(4) n
  C11 C12 . 1.389(4) n
  C12 C17 . 1.390(4) n
  C12 C13 . 1.495(4) n
  C13 H13A . 0.9700 n
  C13 H13B . 0.9700 n
  C14 C15 . 1.394(4) n
  C14 H14 . 0.9300 n
  C15 C16 . 1.392(5) n
  C15 H15 . 0.9300 n
  C16 C17 . 1.389(5) n
  C16 H16 . 0.9300 n
  C17 H17 . 0.9300 n
  C18 H18A . 0.9600 n
  C18 H18B . 0.9600 n
  C18 H18C . 0.9600 n