#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006943.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_2006943
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  148
_journal_page_last  149
_publ_section_title
;
3,3"-Dimethyl-1,1':4',1"-terphenyl
;
_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
  'Avery, Tom  D. '
  ' Taylor, Dennis K. '
  ' Tiekink, Edward R.T. '
_chemical_formula_moiety  'C20 H18 '
_chemical_formula_sum  'C20 H18 '
_chemical_formula_weight  258.36
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a  7.983(2)
_cell_length_b  10.9080(10)
_cell_length_c  9.2640(10)
_cell_angle_alpha  90
_cell_angle_beta  114.510(10)
_cell_angle_gamma  90
_cell_volume  734.0(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.169
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  .0530
_refine_ls_wR_factor_obs  .0680
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
  C1  .0310(2)  -.1024(2)  .4211(2)  .0447(5) Uani ? ?
  C1'  .0648(2)  -.2094(2)  .3373(2)  .0473(5) Uani ? ?
  C2  -.0898(3)  -.0091(2)  .3371(2)  .0490(5) Uani ? ?
  C2'  .0671(2)  -.1961(2)  .1889(2)  .0507(5) Uani ? ?
  C3  -.1200(2)  .0911(2)  .4151(2)  .0497(5) Uani ? ?
  C3'  .1020(3)  -.2938(2)  .1089(3)  .0563(6) Uani ? ?
  C3"  .1050(3)  -.2746(2)  -.0507(3)  .0756(8) Uani ? ?
  C4'  .1342(3)  -.4081(2)  .1809(3)  .0629(6) Uani ? ?
  C5'  .1303(3)  -.4238(2)  .3270(3)  .0666(6) Uani ? ?
  C6'  .0964(3)  -.3261(2)  .4062(3)  .0566(6) Uani ? ?
  H2  -.1535  -.0145  .2225  .0588 Uiso ? ?
  H2'  .0436  -.1158  .1394  .0609 Uiso ? ?
  H3  -.2049  .1547  .3541  .0597 Uiso ? ?
  H3a  .1990  -.2149  -.0414  .0907 Uiso ? ?
  H3b  .1321  -.3517  -.0887  .0907 Uiso ? ?
  H3c  -.0142  -.2448  -.1250  .0907 Uiso ? ?
  H4'  .1598  -.4776  .1279  .0755 Uiso ? ?
  H5'  .1517  -.5046  .3750  .0800 Uiso ? ?
  H6'  .0944  -.3384  .5092  .0680 Uiso ? ?
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
  C1  .0425(9)  .0430(9)  .0520(10)
  -.0010(7)  .0231(8)  -.0014(7)
  C1'  .0393(9)  .0465(9)  .0550(10)
  -.0001(7)  .0187(8)  -.0040(8)
  C2  .0510(10)
  .0499(10)  .0450(10)
  .0017(8)  .0194(8)  -.0009(8)
  C2'  .0457(9)  .0482(10)  .0600(10)
  -.0013(8)  .0231(9)  -.0039(8)
  C3  .0484(9)  .0475(9)  .0540(10)
  .0064(8)  .0217(8)  .0022(8)
  C3'  .0440(9)  .0610(10)
  .0650(10)
  -.0001(9)  .0241(9)  -.0133(10)
  C3"  .076(2)  .084(2)  .078(2)  .0010(10)
  .0430(10)
  -.0190(10)
  C4'  .0560(10)
  .0550(10)
  .0730(10)
  .0084(9)  .0211(10)  -.0160(10)
  C5'  .0670(10)
  .0470(10)
  .076(2)  .0105(9)  .0200(10)
  -.0020(10)
  C6'  .0570(10)
  .0500(10)
  .0590(10)
  .0044(8)  .0198(9)  -.0003(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C1' . . 1.488(2) no
  C1 C2 . . 1.396(3) no
  C1 C3 . 3_556 1.388(3) no
  C1' C2' . . 1.390(3) no
  C1' C6' . . 1.399(2) no
  C2 C3 . . 1.386(2) no
  C2' C3' . . 1.391(3) no
  C3' C3" . . 1.504(3) no
  C3' C4' . . 1.387(3) no
  C4' C5' . . 1.377(3) no
  C5' C6' . . 1.383(3) no