#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012929.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_2012929
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o570
_journal_page_last  o571
_publ_section_title
;
2-Methyl-1-phenylsulfanyl-1,2-dicarba-closo-dodecaborane(12)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  "Kivek\"as, Raikko"
  'Flores, Miquel Angles'
  'Vi\~nas, Clara'
  "Sillanp\"a\"a, Reijo"
_chemical_name_common
;
2-Methyl-1-phenylsulfanyl-1,2-dicarba-closo-dodecaborane(12)
;
_chemical_formula_moiety  'C9 H18 B10 S'
_chemical_formula_sum  'C9 H18 B10 S'
_chemical_formula_weight  266.39
_symmetry_cell_setting  monoclinic
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  7.2391(14)
_cell_length_b  17.2093(11)
_cell_length_c  12.3461(10)
_cell_angle_alpha  90
_cell_angle_beta  98.066(10)
_cell_angle_gamma  90
_cell_volume  1522.9(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.162
_diffrn_ambient_temperature  296(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
  S 0.81260(11) 0.15674(4) 0.46626(6) 0.0456(3) Uani d . 1 . . S
  C1 0.7989(4) 0.24702(15) 0.5357(2) 0.0355(7) Uani d . 1 . . C
  C2 0.9208(4) 0.32538(16) 0.4988(2) 0.0425(7) Uani d . 1 . . C
  B3 0.6860(5) 0.3186(2) 0.4538(3) 0.0483(9) Uani d . 1 . . B
  H3 0.6276 0.3092 0.3676 0.058 Uiso calc R 1 . . H
  B4 0.5835(5) 0.2773(2) 0.5623(3) 0.0494(9) Uani d . 1 . . B
  H4 0.4561 0.2418 0.5469 0.059 Uiso calc R 1 . . H
  B5 0.7670(5) 0.2550(2) 0.6692(3) 0.0467(9) Uani d . 1 . . B
  H5 0.7585 0.2051 0.7239 0.056 Uiso calc R 1 . . H
  B6 0.9812(5) 0.2832(2) 0.6255(3) 0.0422(8) Uani d . 1 . . B
  H6 1.1122 0.2514 0.6498 0.051 Uiso calc R 1 . . H
  B7 0.7926(5) 0.4079(2) 0.5015(3) 0.0518(9) Uani d . 1 . . B
  H7 0.8011 0.4577 0.4465 0.062 Uiso calc R 1 . . H
  B8 0.5795(5) 0.3791(2) 0.5436(3) 0.0542(10) Uani d . 1 . . B
  H8 0.4486 0.4103 0.5164 0.065 Uiso calc R 1 . . H
  B9 0.6298(5) 0.3397(2) 0.6766(3) 0.0554(10) Uani d . 1 . . B
  H9 0.5318 0.3455 0.7367 0.066 Uiso calc R 1 . . H
  B10 0.8761(5) 0.3426(2) 0.7162(3) 0.0518(9) Uani d . 1 . . B
  H10 0.9386 0.3499 0.8020 0.062 Uiso calc R 1 . . H
  B11 0.9764(5) 0.3850(2) 0.6076(3) 0.0507(9) Uani d . 1 . . B
  H11 1.1052 0.4197 0.6221 0.061 Uiso calc R 1 . . H
  B12 0.7593(5) 0.4202(2) 0.6385(3) 0.0510(9) Uani d . 1 . . B
  H12 0.7458 0.4783 0.6737 0.061 Uiso calc R 1 . . H
  C13 1.0507(5) 0.3138(2) 0.4143(3) 0.0656(10) Uani d . 1 . . C
  H13A 0.9979 0.2763 0.3612 0.098 Uiso calc R 1 . . H
  H13B 1.1692 0.2953 0.4496 0.098 Uiso calc R 1 . . H
  H13C 1.0675 0.3623 0.3786 0.098 Uiso calc R 1 . . H
  C14 1.0032(4) 0.10757(15) 0.5436(2) 0.0386(7) Uani d . 1 . . C
  C15 1.1771(4) 0.10842(17) 0.5087(2) 0.0492(8) Uani d . 1 . . C
  H15 1.1948 0.1357 0.4460 0.059 Uiso calc R 1 . . H
  C16 1.3237(5) 0.06863(19) 0.5674(3) 0.0617(9) Uani d . 1 . . C
  H16 1.4406 0.0694 0.5443 0.074 Uiso calc R 1 . . H
  C17 1.2979(5) 0.02790(19) 0.6596(3) 0.0670(11) Uani d . 1 . . C
  H17 1.3977 0.0019 0.6994 0.080 Uiso calc R 1 . . H
  C18 1.1253(5) 0.02547(19) 0.6930(3) 0.0649(10) Uani d . 1 . . C
  H18 1.1076 -0.0031 0.7547 0.078 Uiso calc R 1 . . H
  C19 0.9777(5) 0.06527(17) 0.6356(3) 0.0513(8) Uani d . 1 . . C
  H19 0.8609 0.0637 0.6587 0.062 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
  S 0.0470(4) 0.0381(4) 0.0479(4) 0.0022(4) -0.0064(3) -0.0083(4)
  C1 0.0334(15) 0.0341(14) 0.0381(15) -0.0041(12) 0.0020(12) 0.0003(12)
  C2 0.0462(17) 0.0389(16) 0.0437(16) -0.0070(13) 0.0104(13) -0.0017(13)
  B3 0.054(2) 0.0411(19) 0.046(2) 0.0039(17) -0.0098(17) 0.0015(15)
  B4 0.0349(19) 0.0402(18) 0.074(3) 0.0008(15) 0.0100(18) 0.0009(18)
  B5 0.054(2) 0.048(2) 0.0409(19) 0.0078(17) 0.0148(17) 0.0082(16)
  B6 0.0347(18) 0.0478(19) 0.0410(19) -0.0004(16) -0.0052(15) -0.0051(16)
  B7 0.064(2) 0.0344(18) 0.057(2) -0.0001(17) 0.0057(19) 0.0037(16)
  B8 0.042(2) 0.043(2) 0.075(3) 0.0074(17) -0.0014(19) -0.0023(18)
  B9 0.056(2) 0.054(2) 0.061(2) 0.008(2) 0.0235(19) 0.0004(19)
  B10 0.060(2) 0.054(2) 0.0402(19) 0.005(2) 0.0025(17) -0.0093(17)
  B11 0.048(2) 0.042(2) 0.061(2) -0.0116(17) 0.0017(18) -0.0136(17)
  B12 0.055(2) 0.0406(19) 0.057(2) 0.0040(17) 0.0051(18) -0.0097(17)
  C13 0.074(3) 0.064(2) 0.066(2) -0.008(2) 0.036(2) 0.0005(18)
  C14 0.0429(17) 0.0313(14) 0.0401(15) 0.0022(12) 0.0008(13) -0.0019(12)
  C15 0.0510(19) 0.0426(17) 0.055(2) 0.0044(15) 0.0102(16) 0.0050(14)
  C16 0.0434(19) 0.048(2) 0.093(3) 0.0040(16) 0.0052(18) -0.0012(19)
  C17 0.064(2) 0.0403(18) 0.088(3) 0.0073(18) -0.021(2) 0.0053(18)
  C18 0.083(3) 0.0464(19) 0.062(2) 0.002(2) -0.003(2) 0.0138(16)
  C19 0.058(2) 0.0407(17) 0.0564(19) -0.0033(16) 0.0119(16) 0.0014(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
  S C1 . 1.784(3) Y
  S C14 . 1.778(3) Y
  C1 C2 . 1.708(4) Y
  C1 B3 . 1.726(4) Y
  C1 B4 . 1.718(4) Y
  C1 B5 . 1.702(4) Y
  C1 B6 . 1.717(4) Y
  C2 C13 . 1.513(4) Y
  C2 B11 . 1.694(4) ?
  C2 B7 . 1.699(4) ?
  C2 B3 . 1.716(5) ?
  C2 B6 . 1.724(4) ?
  B3 B4 . 1.769(5) ?
  B3 B8 . 1.774(5) ?
  B3 B7 . 1.781(5) ?
  B3 H3 . 1.1000 ?
  B4 B8 . 1.768(5) ?
  B4 B9 . 1.769(5) ?
  B4 B5 . 1.778(5) ?
  B4 H4 . 1.1000 ?
  B5 B10 . 1.761(5) ?
  B5 B9 . 1.774(5) ?
  B5 B6 . 1.779(5) ?
  B5 H5 . 1.1000 ?
  B6 B10 . 1.765(5) ?
  B6 B11 . 1.766(5) ?
  B6 H6 . 1.1000 ?
  B7 B12 . 1.755(5) ?
  B7 B8 . 1.766(5) ?
  B7 B11 . 1.776(5) ?
  B7 H7 . 1.1000 ?
  B8 B9 . 1.767(5) ?
  B8 B12 . 1.772(5) ?
  B8 H8 . 1.1000 ?
  B9 B12 . 1.772(5) ?
  B9 B10 . 1.782(5) ?
  B9 H9 . 1.1000 ?
  B10 B11 . 1.769(5) ?
  B10 B12 . 1.785(5) ?
  B10 H10 . 1.1000 ?
  B11 B12 . 1.775(5) ?
  B11 H11 . 1.1000 ?
  B12 H12 . 1.1000 ?
  C13 H13A . 0.9600 ?
  C13 H13B . 0.9600 ?
  C13 H13C . 0.9600 ?
  C14 C19 . 1.383(4) ?
  C14 C15 . 1.387(4) ?
  C15 C16 . 1.380(4) ?
  C15 H15 . 0.9300 ?
  C16 C17 . 1.371(5) ?
  C16 H16 . 0.9300 ?
  C17 C18 . 1.371(5) ?
  C17 H17 . 0.9300 ?
  C18 C19 . 1.379(4) ?
  C18 H18 . 0.9300 ?
  C19 H19 . 0.9300 ?
_cod_database_code 2012929