#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011787.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_2011787
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  269
_journal_page_last  270
_publ_section_title
;
A nido-6-manganadecaborane salt
;
loop_
_publ_author_name
  'Kennedy, Alan R. '
  'Morris, John H.'
_chemical_formula_moiety  'C16 H36 N + , C3 H12 B9 BrH12 Mn  O3 - '
_chemical_formula_sum  'C19 H48 B9 Br Mn N O3'
_chemical_formula_iupac  '(C16 H36 N)[Mn(CO)3 (B9 BrH12 )]'
_chemical_formula_weight  570.72
_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  11.74690(10)
_cell_length_b  18.2581(2)
_cell_length_c  14.55580(10)
_cell_angle_alpha  90.00
_cell_angle_beta  101.3520(10)
_cell_angle_gamma  90.00
_cell_volume  3060.79(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.239
_diffrn_ambient_temperature  150(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
  Br1  .17502(3)  .445518(18)  -.00657(2)  .04974(14) Uani d . 1 . . Br
  Mn1  .39109(4)  .30641(2)  -.04172(3)  .03767(15) Uani d . 1 . . Mn
  O1  .4786(3)  .34527(15)  -.21197(17)  .0660(7) Uani d . 1 . . O
  O2  .1491(3)  .28921(15)  -.1406(2)  .0720(8) Uani d . 1 . . O
  O3  .4174(3)  .14830(12)  -.07128(19)  .0652(7) Uani d . 1 . . O
  N1  .3917(3)  .05306(14)  .21483(18)  .0460(6) Uani d . 1 . . N
  C1  .4439(3)  .32939(17)  -.1462(2)  .0484(7) Uani d . 1 . . C
  C2  .2439(3)  .29836(17)  -.1031(2)  .0500(8) Uani d . 1 . . C
  C3  .4085(3)  .21024(18)  -.0596(2)  .0502(8) Uani d . 1 . . C
  C4  .5135(4)  .0819(2)  .2270(3)  .0439(10) Uani d P  .735(4) A 1 C
  H4A  .5101  .1360  .2279  .053 Uiso calc PR  .735(4) A 1 H
  H4B  .5568  .0659  .2892  .053 Uiso calc PR  .735(4) A 1 H
  C5  .5819(4)  .0594(2)  .1547(3)  .0636(10) Uani d . 1 A 1 C
  H5A  .5855  .0052  .1528  .076 Uiso calc R 1 A 1 H
  H5B  .5409  .0764  .0924  .076 Uiso calc R 1 A 1 H
  C6  .7020(4)  .0890(3)  .1730(4)  .0809(12) Uani d . 1 A 1 C
  H6A  .6980  .1430  .1777  .097 Uiso calc R 1 A 1 H
  H6B  .7435  .0703  .2344  .097 Uiso calc R 1 A 1 H
  C7  .7706(5)  .0703(3)  .1011(4)  .0957(16) Uani d . 1 A 1 C
  H7A  .7790  .0170  .0982  .144 Uiso calc R 1 A 1 H
  H7B  .8476  .0929  .1177  .144 Uiso calc R 1 A 1 H
  H7C  .7307  .0886  .0400  .144 Uiso calc R 1 A 1 H
  C8  .3853(4)  -.0283(2)  .2023(3)  .0477(11) Uani d P  .735(4) A 1 C
  H8A  .4054  -.0406  .1412  .057 Uiso calc PR  .735(4) A 1 H
  H8B  .3041  -.0441  .1999  .057 Uiso calc PR  .735(4) A 1 H
  C9  .4645(5)  -.0722(2)  .2790(3)  .0447(10) Uani d P  .735(4) A 1 C
  H9A  .5464  -.0636  .2743  .054 Uiso calc PR  .735(4) A 1 H
  H9B  .4542  -.0544  .3410  .054 Uiso calc PR  .735(4) A 1 H
  C10  .4401(4)  -.1536(2)  .2723(3)  .0770(12) Uani d . 1 A 1 C
  H10A  .3578  -.1619  .2761  .092 Uiso calc R 1 A 1 H
  H10B  .4509  -.1713  .2103  .092 Uiso calc R 1 A 1 H
  C11  .5134(6)  -.1969(3)  .3448(4)  .109(2) Uani d . 1 A 1 C
  H11A  .5951  -.1852  .3461  .163 Uiso calc R 1 A 1 H
  H11B  .5000  -.2491  .3312  .163 Uiso calc R 1 A 1 H
  H11C  .4943  -.1855  .4058  .163 Uiso calc R 1 A 1 H
  C12  .3199(4)  .0910(3)  .1272(3)  .0512(11) Uani d P  .735(4) A 1 C
  H12A  .3364  .1441  .1338  .061 Uiso calc PR  .735(4) A 1 H
  H12B  .3513  .0740  .0725  .061 Uiso calc PR  .735(4) A 1 H
  C13  .1984(5)  .0829(3)  .1040(3)  .0855(14) Uani d . 1 A 1 C
  H13A  .1650  .1012  .1570  .103 Uiso calc R 1 A 1 H
  H13B  .1800  .0301  .0967  .103 Uiso calc R 1 A 1 H
  C14  .1396(6)  .1223(4)  .0154(5)  .0765(17) Uani d P  .735(4) A 1 C
  H14A  .1668  .1738  .0215  .092 Uiso calc PR  .735(4) A 1 H
  H14B  .1706  .1007  -.0370  .092 Uiso calc PR  .735(4) A 1 H
  C15  .0218(6)  .1245(4)  -.0123(4)  .120(2) Uani d . 1 A 1 C
  H15A  -.0109  .0768  -.0006  .181 Uiso calc R 1 A 1 H
  H15B  .0016  .1358  -.0793  .181 Uiso calc R 1 A 1 H
  H15C  -.0099  .1624  .0232  .181 Uiso calc R 1 A 1 H
  C16  .3422(4)  .0747(2)  .3011(3)  .0463(10) Uani d P  .735(4) A 1 C
  H16A  .2664  .0497  .2956  .056 Uiso calc PR  .735(4) A 1 H
  H16B  .3943  .0536  .3566  .056 Uiso calc PR  .735(4) A 1 H
  C17  .3245(4)  .1500(2)  .3219(3)  .0691(11) Uani d . 1 A 1 C
  H17A  .2672  .1709  .2695  .083 Uiso calc R 1 A 1 H
  H17B  .3986  .1764  .3243  .083 Uiso calc R 1 A 1 H
  C18  .2837(5)  .1649(3)  .4104(4)  .0584(13) Uani d P  .735(4) A 1 C
  H18A  .2113  .1365  .4080  .070 Uiso calc PR  .735(4) A 1 H
  H18B  .3423  .1441  .4621  .070 Uiso calc PR  .735(4) A 1 H
  C19  .2610(4)  .2385(3)  .4364(3)  .0841(14) Uani d . 1 A 1 C
  H19A  .3278  .2696  .4322  .126 Uiso calc R 1 A 1 H
  H19B  .2478  .2390  .5008  .126 Uiso calc R 1 A 1 H
  H19C  .1919  .2572  .3939  .126 Uiso calc R 1 A 1 H
  B1  .3694(3)  .39770(19)  .1616(2)  .0443(8) Uani d . 1 . . B
  H1  .3023  .4172  .1871  .054(10) Uiso d R 1 . . H
  B2  .3541(3)  .31217(17)  .1022(2)  .0386(7) Uani d . 1 . . B
  H2  .2782  .2857  .1207  .069(11) Uiso d R 1 . . H
  B3  .4709(3)  .3269(2)  .1977(3)  .0464(8) Uani d . 1 . . B
  H3  .4608  .2916  .2627  .086(14) Uiso d R 1 . . H
  B4  .5142(4)  .4211(2)  .2168(3)  .0526(9) Uani d . 1 . . B
  H4  .5321  .4466  .2917  .060(11) Uiso d R 1 . . H
  B5  .3307(3)  .39714(17)  .0401(2)  .0383(7) Uani d . 1 . . B
  H5  .3932  .3988  -.0170  .055(10) Uiso d R 1 . . H
  B7  .4987(3)  .28217(19)  .0983(3)  .0453(8) Uani d . 1 . . B
  HB7A  .5313  .2252  .1112  .047(9) Uiso d R 1 . . H
  HB7B  .5254  .2993  .0281  .062(11) Uiso d R 1 . . H
  B8  .6046(4)  .3556(2)  .1774(3)  .0561(10) Uani d . 1 . . B
  HB8A  .6982  .3327  .2251  .079(13) Uiso d R 1 . . H
  HB8B  .6259  .3869  .1064  .051(9) Uiso d R 1 . . H
  B9  .5933(4)  .4469(2)  .1351(3)  .0579(11) Uani d . 1 . . B
  H9  .6672  .4881  .1527  .085(13) Uiso d R 1 . . H
  B10  .4420(3)  .46774(19)  .1141(2)  .0453(8) Uani d . 1 . . B
  HB10A  .5181  .4559  .0580  .066(11) Uiso d R 1 . . H
  HB10B  .4224  .5244  .1077  .045(8) Uiso d R 1 . . H
  C41  .4742(14)  .0489(8)  .1444(11)  .064(4) Uiso d P  .265(4) A 2 C
  C81  .4310(14)  -.0156(10)  .2847(11)  .069(4) Uiso d P  .265(4) A 2 C
  C91  .414(2)  -.0893(15)  .2368(19)  .103(7) Uiso d P  .265(4) A 2 C
  C121  .2699(11)  .0328(7)  .1631(9)  .050(3) Uiso d P  .265(4) A 2 C
  C141  .0977(12)  .0805(8)  .0510(9)  .051(3) Uiso d P  .265(4) A 2 C
  C161  .4066(11)  .1187(7)  .2697(9)  .048(3) Uiso d P  .265(4) A 2 C
  C181  .3429(14)  .1975(9)  .3897(11)  .065(4) Uiso d P  .265(4) A 2 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
  Br1  .0487(2)  .0471(2)  .0531(2)  .01191(13)  .00925(14)  -.00721(13)
  Mn1  .0456(3)  .0278(2)  .0418(3)  .00217(17)  .01376(19)  -.00031(17)
  O1  .099(2)  .0572(15)  .0511(14)  -.0025(14)  .0363(14)  .0023(12)
  O2  .0655(18)  .0541(16)  .087(2)  -.0084(13)  -.0078(15)  -.0170(14)
  O3  .104(2)  .0311(12)  .0697(16)  .0108(12)  .0395(15)  -.0004(11)
  N1  .0592(17)  .0405(14)  .0419(14)  -.0073(12)  .0190(12)  .0028(11)
  C1  .061(2)  .0349(15)  .0489(18)  .0050(14)  .0111(15)  -.0038(13)
  C2  .062(2)  .0341(16)  .0538(19)  .0023(14)  .0110(16)  -.0049(14)
  C3  .064(2)  .0415(18)  .0502(18)  .0050(15)  .0246(16)  .0030(14)
  C4  .058(3)  .037(2)  .037(2)  -.0079(18)  .0096(18)  .0036(17)
  C5  .069(2)  .053(2)  .074(3)  -.0042(17)  .028(2)  .0005(18)
  C6  .077(3)  .077(3)  .091(3)  .006(2)  .022(2)  .015(2)
  C7  .084(3)  .106(4)  .106(4)  .008(3)  .041(3)  -.007(3)
  C8  .062(3)  .034(2)  .049(2)  -.0108(19)  .014(2)  .0022(18)
  C9  .063(3)  .034(2)  .039(2)  -.004(2)  .015(2)  .0018(17)
  C10  .101(3)  .044(2)  .100(3)  .003(2)  .054(3)  -.004(2)
  C11  .162(6)  .066(3)  .100(4)  .030(3)  .029(4)  .014(3)
  C12  .069(3)  .045(2)  .040(2)  -.008(2)  .011(2)  -.0013(18)
  C13  .101(4)  .091(3)  .058(2)  .021(3)  .001(2)  -.023(2)
  C14  .075(4)  .072(4)  .080(4)  .001(3)  .008(3)  -.010(3)
  C15  .126(5)  .137(6)  .094(4)  .046(4)  .011(4)  -.015(4)
  C16  .061(3)  .041(2)  .040(2)  -.0089(19)  .0188(19)  .0022(18)
  C17  .064(2)  .085(3)  .059(2)  .005(2)  .0138(18)  -.013(2)
  C18  .071(3)  .048(3)  .058(3)  -.006(2)  .017(2)  -.005(2)
  C19  .071(3)  .095(3)  .086(3)  .006(2)  .014(2)  -.033(3)
  B1  .058(2)  .0320(17)  .0441(18)  -.0035(15)  .0139(16)  -.0015(14)
  B2  .0455(19)  .0307(16)  .0426(17)  -.0032(13)  .0161(14)  .0030(13)
  B3  .058(2)  .0376(18)  .0428(18)  -.0022(16)  .0089(16)  .0102(14)
  B4  .066(2)  .045(2)  .0433(19)  -.0134(18)  .0023(17)  .0048(16)
  B5  .0450(18)  .0268(15)  .0444(17)  -.0003(13)  .0117(14)  -.0012(13)
  B7  .053(2)  .0347(17)  .0497(19)  .0060(15)  .0124(16)  .0105(15)
  B8  .054(2)  .057(2)  .053(2)  -.0060(18)  -.0009(17)  .0184(18)
  B9  .059(2)  .053(2)  .055(2)  -.0210(19)  -.0053(18)  .0120(18)
  B10  .062(2)  .0280(16)  .0432(18)  -.0081(15)  .0047(16)  -.0001(14)
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
  Br1 B5 . 2.025(3) y
  Mn1 C2 . 1.789(4) y
  Mn1 C3 . 1.793(3) y
  Mn1 C1 . 1.802(3) y
  Mn1 B7 . 2.221(4) y
  Mn1 B2 . 2.224(3) y
  Mn1 B5 . 2.236(3) y
  O1 C1 . 1.149(4) ?
  O2 C2 . 1.152(4) ?
  O3 C3 . 1.151(4) ?
  N1 C161 . 1.433(13) ?
  N1 C8 . 1.497(5) ?
  N1 C4 . 1.502(5) ?
  N1 C121 . 1.525(13) ?
  N1 C16 . 1.536(5) ?
  N1 C41 . 1.546(15) ?
  N1 C12 . 1.547(5) ?
  N1 C81 . 1.623(17) ?
  C4 C5 . 1.502(6) ?
  C5 C6 . 1.485(6) ?
  C6 C7 . 1.481(7) ?
  C8 C9 . 1.531(7) ?
  C9 C10 . 1.514(6) ?
  C10 C11 . 1.456(7) ?
  C12 C13 . 1.408(7) ?
  C13 C14 . 1.519(8) ?
  C14 C15 . 1.363(8) ?
  C16 C17 . 1.431(6) ?
  C17 C18 . 1.484(6) ?
  C18 C19 . 1.436(7) ?
  B1 B5 . 1.737(5) y
  B1 B10 . 1.753(5) y
  B1 B3 . 1.768(5) y
  B1 B2 . 1.777(5) y
  B1 B4 . 1.785(6) y
  B2 B3 . 1.771(5) y
  B2 B5 . 1.789(4) y
  B2 B7 . 1.797(5) y
  B3 B8 . 1.736(6) y
  B3 B7 . 1.748(5) y
  B3 B4 . 1.801(5) y
  B4 B9 . 1.713(6) y
  B4 B8 . 1.769(7) y
  B4 B10 . 1.782(5) y
  B5 B10 . 1.994(5) y
  B7 B8 . 2.027(6) y
  B8 B9 . 1.773(5) y
  B9 B10 . 1.784(6) y
  C81 C91 . 1.51(3) ?