#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012132.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_2012132
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  900
_journal_page_last  901
_publ_section_title
;
(\h^5^-2,5-Dimethylpyrrolyl)[(7,8,9,10,11-\h)-7-methyl-7,8-dicarba-nido-
undecaborato]cobalt(III)
;
loop_
_publ_author_name
  'Sillanp\"a\"a, Reijo'
  'Llop, Jordi'
  'Vi\~nas, Clara'
  'Teixidor, Frances'
  'Kivek\"as, Raikko'
_chemical_formula_moiety  'C9 H21 B9 Co N'
_chemical_formula_sum  'C9 H21 B9 Co N'
_chemical_formula_iupac  '[Co(C3 H13 B9 )(C6 H8 N)]'
_chemical_formula_weight  299.49
_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  8.1630(11)
_cell_length_b  16.3957(10)
_cell_length_c  11.5686(14)
_cell_angle_alpha  90.00
_cell_angle_beta  98.622(11)
_cell_angle_gamma  90.00
_cell_volume  1530.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  294(2)
_exptl_crystal_density_diffrn  1.299
_diffrn_ambient_temperature  294(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
  Co3  .13408(4)  .170357(18)  .79978(3)  .03072(11) Uani d . 1 . . Co
  N13  .1873(3)  .05591(12)  .87318(19)  .0434(5) Uani d . 1 . . N
  C1  .0068(3)  .23262(16)  .9103(2)  .0399(6) Uani d . 1 . . C
  C2  .2038(3)  .25788(15)  .9191(2)  .0378(6) Uani d . 1 . . C
  H2  .281(3)  .2366(15)  .983(2)  .045 Uiso d . 1 . . H
  C14  .3207(3)  .08512(14)  .8257(2)  .0402(6) Uani d . 1 . . C
  C15  .2726(3)  .10099(15)  .7049(2)  .0455(6) Uani d . 1 . . C
  H15  .3388  .1220  .6532  .055 Uiso calc R 1 . . H
  C16  .1053(4)  .07877(15)  .6788(2)  .0514(7) Uani d . 1 . . C
  H16  .0388  .0824  .6064  .062 Uiso calc R 1 . . H
  C17  .0573(3)  .04991(15)  .7832(3)  .0499(7) Uani d . 1 . . C
  C18  .4878(3)  .09408(18)  .8956(3)  .0614(8) Uani d . 1 . . C
  H18A  .4770  .1037  .9759  .092 Uiso calc R 1 . . H
  H18B  .5441  .1392  .8663  .092 Uiso calc R 1 . . H
  H18C  .5503  .0450  .8897  .092 Uiso calc R 1 . . H
  C19  -.1039(4)  .0112(2)  .7998(4)  .0854(12) Uani d . 1 . . C
  H19A  -.1060  -.0443  .7731  .128 Uiso calc R 1 . . H
  H19B  -.1938  .0408  .7557  .128 Uiso calc R 1 . . H
  H19C  -.1153  .0122  .8812  .128 Uiso calc R 1 . . H
  C20  -.0470(4)  .17826(19) 1.0040(3)  .0616(8) Uani d . 1 . . C
  H20A  .0487  .1534 1.0485  .092 Uiso calc R 1 . . H
  H20B  -.1200  .1366  .9678  .092 Uiso calc R 1 . . H
  H20C  -.1038  .2104 1.0549  .092 Uiso calc R 1 . . H
  B4  -.0865(3)  .23492(18)  .7673(2)  .0386(6) Uani d . 1 . . B
  H4  -.192(3)  .1991(15)  .741(2)  .046 Uiso d . 1 . . H
  B5  -.1128(4)  .3161(2)  .8659(3)  .0504(8) Uani d . 1 . . B
  H5  -.229(3)  .3207(15)  .897(2)  .061 Uiso d . 1 . . H
  B6  .0711(4)  .3287(2)  .9633(3)  .0505(8) Uani d . 1 . . B
  H6  .076(3)  .3375(16) 1.053(3)  .061 Uiso d . 1 . . H
  B7  .2620(3)  .27767(17)  .7860(2)  .0374(6) Uani d . 1 . . B
  H7  .393(3)  .2691(14)  .775(2)  .045 Uiso d . 1 . . H
  B8  .0731(4)  .26539(17)  .6832(2)  .0372(6) Uani d . 1 . . B
  H8  .070(3)  .2508(14)  .589(2)  .045 Uiso d . 1 . . H
  B9  -.0712(4)  .33805(19)  .7234(3)  .0460(7) Uani d . 1 . . B
  H9  -.162(3)  .3660(16)  .660(2)  .055 Uiso d . 1 . . H
  B10  .0263(4)  .3957(2)  .8442(3)  .0545(8) Uani d . 1 . . B
  H10  -.003(3)  .4616(17)  .860(2)  .065 Uiso d . 1 . . H
  B11  .2290(4)  .35771(19)  .8842(3)  .0490(8) Uani d . 1 . . B
  H11  .337(3)  .3891(15)  .932(2)  .059 Uiso d . 1 . . H
  B12  .1431(4)  .36403(18)  .7346(3)  .0458(7) Uani d . 1 . . B
  H12  .187(3)  .4081(16)  .676(2)  .055 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
  Co3  .03022(18)  .02856(17)  .03384(18)  .00108(13)  .00636(12)  .00320(14)
  N13  .0475(13)  .0277(10)  .0561(14)  .0044(9)  .0117(11)  .0091(10)
  C1  .0356(13)  .0494(15)  .0362(13)  .0096(11)  .0102(11)  .0036(11)
  C2  .0359(13)  .0412(14)  .0346(13)  .0053(11)  -.0004(11)  -.0011(11)
  C14  .0425(14)  .0289(12)  .0500(15)  .0084(11)  .0099(11)  -.0018(11)
  C15  .0597(17)  .0347(13)  .0460(15)  .0053(12)  .0211(13)  -.0034(11)
  C16  .0631(18)  .0365(14)  .0496(16)  .0042(13)  -.0082(14)  -.0093(12)
  C17  .0483(16)  .0284(13)  .0718(19)  -.0049(12)  .0051(14)  .0017(12)
  C18  .0452(16)  .0559(18)  .080(2)  .0142(14)  -.0017(15)  -.0026(16)
  C19  .054(2)  .059(2)  .141(4)  -.0228(17)  .008(2)  .011(2)
  C20  .0579(18)  .083(2)  .0497(16)  .0058(16)  .0262(14)  .0143(16)
  B4  .0317(14)  .0417(16)  .0417(16)  .0024(12)  .0037(12)  .0024(13)
  B5  .0448(17)  .057(2)  .0498(18)  .0193(15)  .0090(15)  .0000(15)
  B6  .0558(19)  .0550(19)  .0393(16)  .0162(16)  .0025(14)  -.0119(15)
  B7  .0365(15)  .0342(15)  .0417(16)  -.0033(12)  .0061(12)  .0038(12)
  B8  .0433(16)  .0327(14)  .0352(15)  .0028(12)  .0043(12)  .0044(12)
  B9  .0482(17)  .0398(16)  .0471(17)  .0143(14)  -.0027(14)  .0021(14)
  B10  .064(2)  .0395(17)  .057(2)  .0150(16)  .0012(16)  -.0051(15)
  B11  .0533(19)  .0369(16)  .0525(19)  .0007(14)  -.0060(15)  -.0062(14)
  B12  .0545(19)  .0316(15)  .0499(18)  .0005(14)  .0028(15)  .0051(13)
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
  Co3 C2 . 2.013(2) y
  Co3 C15 . 2.037(2) y
  Co3 C1 . 2.039(2) y
  Co3 C16 . 2.042(3) y
  Co3 C14 . 2.056(2) y
  Co3 B7 . 2.064(3) y
  Co3 C17 . 2.072(2) y
  Co3 B8 . 2.072(3) y
  Co3 B4 . 2.074(3) y
  Co3 N13 . 2.079(2) y
  N13 C17 . 1.374(3) ?
  N13 C14 . 1.377(3) ?
  C1 C20 . 1.518(3) ?
  C1 C2 . 1.649(3) y
  C1 B5 . 1.714(4) ?
  C1 B4 . 1.715(4) ?
  C1 B6 . 1.742(4) ?
  C2 B11 . 1.706(4) ?
  C2 B7 . 1.709(4) ?
  C2 B6 . 1.717(4) ?
  C2 H2 .  .96(2) ?
  C14 C15 . 1.418(4) ?
  C14 C18 . 1.485(3) ?
  C15 C16 . 1.401(4) ?
  C15 H15 .  .9300 ?
  C16 C17 . 1.407(4) ?
  C16 H16 .  .9300 ?
  C17 C19 . 1.499(4) ?
  C18 H18A .  .9600 ?
  C18 H18B .  .9600 ?
  C18 H18C .  .9600 ?
  C19 H19A .  .9600 ?
  C19 H19B .  .9600 ?
  C19 H19C .  .9600 ?
  C20 H20A .  .9600 ?
  C20 H20B .  .9600 ?
  C20 H20C .  .9600 ?
  B4 B9 . 1.775(4) ?
  B4 B5 . 1.786(4) ?
  B4 B8 . 1.809(4) ?
  B4 H4 . 1.05(2) ?
  B5 B6 . 1.749(5) ?
  B5 B9 . 1.769(5) ?
  B5 B10 . 1.773(5) ?
  B5 H5 . 1.07(3) ?
  B6 B11 . 1.754(5) ?
  B6 B10 . 1.758(5) ?
  B6 H6 . 1.04(3) ?
  B7 B12 . 1.769(4) ?
  B7 B11 . 1.783(4) ?
  B7 B8 . 1.812(4) ?
  B7 H7 . 1.11(2) ?
  B8 B9 . 1.785(4) ?
  B8 B12 . 1.787(4) ?
  B8 H8 . 1.11(2) ?
  B9 B10 . 1.774(5) ?
  B9 B12 . 1.786(5) ?
  B9 H9 . 1.07(3) ?
  B10 B11 . 1.764(5) ?
  B10 B12 . 1.775(5) ?
  B10 H10 . 1.12(3) ?
  B11 B12 . 1.771(4) ?
  B11 H11 . 1.10(3) ?
  B12 H12 . 1.09(3) ?