#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012366.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_2012366
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1429
_journal_page_last  1430
_publ_section_title
;
meso-1,2-Bis(methylazo)-1,2-diphenylethane
;
loop_
_publ_author_name
  'Bayse, Craig A.'
  'Carpenter, Barry K.'
  'Luck, Rudy L.'
_chemical_formula_moiety  'C16 H18 N4'
_chemical_formula_sum  'C16 H18 N4'
_chemical_formula_iupac  'C16 H18 N4'
_chemical_formula_weight  266.35
_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  5.525(2)
_cell_length_b  17.444(3)
_cell_length_c  8.194(2)
_cell_angle_alpha  90
_cell_angle_beta  107.10(2)
_cell_angle_gamma  90
_cell_volume  754.8(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.172
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
  N1A  .7237(17)  .0451(13)  .3475(13)  .072(2) Uani d PD  .517(6) A 1 N
  N2A  .6975(10)  .0722(3)  .2098(6)  .079(2) Uani d PD  .517(6) A 1 N
  C1A 1.030(3)  .1049(8)  .5936(18)  .0546(18) Uani d PGD  .517(6) A 1 C
  C2A 1.217(3)  .1600(8)  .6111(16)  .0590(17) Uani d PGD  .517(6) A 1 C
  H2A 1.3274  .1573  .5444  .071 Uiso calc PR  .517(6) A 1 H
  C3A 1.240(3)  .2193(7)  .7281(14)  .058(2) Uani d PGD  .517(6) A 1 C
  H3A 1.3659  .2562  .7398  .069 Uiso calc PR  .517(6) A 1 H
  C4A 1.076(3)  .2233(8)  .8277(17)  .060(2) Uani d PGD  .517(6) A 1 C
  H4A 1.0915  .263  .906  .073 Uiso calc PR  .517(6) A 1 H
  C5A  .889(3)  .1682(9)  .8102(18)  .064(2) Uani d PGD  .517(6) A 1 C
  H5A  .7786  .1709  .8769  .076 Uiso calc PR  .517(6) A 1 H
  C6A  .866(3)  .1089(9)  .6932(17)  .0603(18) Uani d PGD  .517(6) A 1 C
  H6A  .7401  .072  .6815  .072 Uiso calc PR  .517(6) A 1 H
  C7A  .9889(13)  .0394(3)  .4601(9)  .058(2) Uani d PD  .517(6) ' ' 1 C
  H7A 1.1079  .0446  .3926  .069 Uiso calc PR  .517(6) A 1 H
  C8A  .4260(6)  .08370(19)  .1109(4)  .1016(12) Uani d PD  .517(6) A 1 C
  H8A1  .4158  .1045  .0006  .152 Uiso calc PR  .517(6) A 1 H
  H8A2  .3487  .1186  .1712  .152 Uiso calc PR  .517(6) A 1 H
  H8A3  .339  .0354  .0972  .152 Uiso calc PR  .517(6) A 1 H
  N1B  .7669(16)  .0530(14)  .3206(14)  .072(2) Uani d PD  .483(6) A 2 N
  N2B  .5411(10)  .0517(3)  .2850(6)  .0692(19) Uani d PD  .483(6) A 2 N
  C1B  .984(3)  .0975(9)  .612(2)  .0546(18) Uani d PGD  .483(6) A 2 C
  C2B 1.165(3)  .1460(9)  .5813(17)  .0590(17) Uani d PGD  .483(6) A 2 C
  H2B 1.2396  .134  .4963  .071 Uiso calc PR  .483(6) A 2 H
  C3B 1.236(3)  .2123(8)  .6774(16)  .058(2) Uani d PGD  .483(6) A 2 C
  H3B 1.357  .2448  .6568  .069 Uiso calc PR  .483(6) A 2 H
  C4B 1.124(3)  .2303(8)  .8043(19)  .060(2) Uani d PGD  .483(6) A 2 C
  H4B 1.1715  .2747  .8686  .073 Uiso calc PR  .483(6) A 2 H
  C5B  .943(3)  .1818(9)  .8351(18)  .064(2) Uani d PGD  .483(6) A 2 C
  H5B  .8686  .1938  .92  .076 Uiso calc PR  .483(6) A 2 H
  C6B  .873(3)  .1154(9)  .7390(19)  .0603(18) Uani d PGD  .483(6) A 2 C
  H6B  .7512  .083  .7596  .072 Uiso calc PR  .483(6) A 2 H
  C7B  .8922(13)  .0268(5)  .4967(9)  .063(2) Uani d PD  .483(6) ' ' 2 C
  H7B  .7673  -.0006  .5383  .076 Uiso calc PR  .483(6) A 2 H
  C8B  .4260(6)  .08370(19)  .1109(4)  .1016(12) Uani d PD  .483(6) A 2 C
  H8B1  .2448  .0812  .0829  .152 Uiso calc PR  .483(6) A 2 H
  H8B2  .4813  .0544  .0293  .152 Uiso calc PR  .483(6) A 2 H
  H8B3  .4776  .1361  .1081  .152 Uiso calc PR  .483(6) A 2 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
  N1A  .082(3)  .062(4)  .057(3)  .009(3)  -.003(3)  .010(3)
  N2A  .094(4)  .071(3)  .060(4)  .014(3)  .006(3)  .009(3)
  C1A  .060(5)  .043(3)  .056(3)  -.001(2)  .010(2)  .004(3)
  C2A  .052(6)  .062(5)  .055(4)  -.011(3)  .002(4)  -.015(3)
  C3A  .071(2)  .062(3)  .035(7)  -.009(2)  .008(4)  -.009(3)
  C4A  .066(6)  .051(3)  .061(4)  -.002(2)  .014(3)  -.002(3)
  C5A  .055(6)  .066(5)  .064(4)  -.009(3)  .009(5)  -.018(3)
  C6A  .0676(19)  .067(3)  .043(7)  -.0130(19)  .012(4)  -.008(3)
  C7A  .055(4)  .053(4)  .066(4)  .003(3)  .022(3)  -.002(3)
  C8A  .107(3)  .082(2)  .079(2)  .0164(19)  -.0293(19)  .0047(18)
  N1B  .082(3)  .062(4)  .057(3)  .009(3)  -.003(3)  .010(3)
  N2B  .060(4)  .070(3)  .068(4)  .004(3)  .004(3)  .005(3)
  C1B  .060(5)  .043(3)  .056(3)  -.001(2)  .010(2)  .004(3)
  C2B  .052(6)  .062(5)  .055(4)  -.011(3)  .002(4)  -.015(3)
  C3B  .071(2)  .062(3)  .035(7)  -.009(2)  .008(4)  -.009(3)
  C4B  .066(6)  .051(3)  .061(4)  -.002(2)  .014(3)  -.002(3)
  C5B  .055(6)  .066(5)  .064(4)  -.009(3)  .009(5)  -.018(3)
  C6B  .0676(19)  .067(3)  .043(7)  -.0130(19)  .012(4)  -.008(3)
  C7B  .049(4)  .076(5)  .061(5)  .016(4)  .010(4)  .006(3)
  C8B  .107(3)  .082(2)  .079(2)  .0164(19)  -.0293(19)  .0047(18)
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
  N1A N2A . 1.192(8) ?
  N1A C7A . 1.487(8) ?
  N2A C8A . 1.494(6) ?
  C1A C2A . 1.39 ?
  C1A C6A . 1.39 ?
  C1A C7A . 1.551(5) ?
  C2A C3A . 1.39 ?
  C3A C4A . 1.39 ?
  C4A C5A . 1.39 ?
  C5A C6A . 1.39 ?
  C7A C7A 3_756 1.512(8) ?
  N1B N2B . 1.195(8) ?
  N1B C7B . 1.477(8) ?
  N2B C8B . 1.489(6) ?
  C1B C2B . 1.39 ?
  C1B C6B . 1.39 ?
  C1B C7B . 1.545(6) ?
  C2B C3B . 1.39 ?
  C3B C4B . 1.39 ?
  C4B C5B . 1.39 ?
  C5B C6B . 1.39 ?
  C7B C7B 3_756 1.503(8) ?