#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200530.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_2200530
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o592
_journal_page_last  o593
_publ_section_title
;
6-Methylflavone
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Hall, Belinda J.'
  'Hanrahan, Jane R.'
  'Johnston, Graham A. R.'
  'Hambley, Trevor W.'
  'Hibbs, David E.'
_chemical_name_common  '6-methylflavone'
_chemical_formula_sum  'C16 H12 O2'
_chemical_formula_weight  236.26
_chemical_melting_point  '124-127'
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  4.7103(8)
_cell_length_b  11.684(2)
_cell_length_c  21.352(4)
_cell_angle_alpha  90
_cell_angle_beta  90.043(3)
_cell_angle_gamma  90
_cell_volume  1175.1(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.335
_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
  O1  .1397(2)  .74957(9)  .14860(5)  .0299(3) Uani d . 1 . . O
  O2  -.2213(3)  .43274(10)  .13297(6)  .0443(4) Uani d . 1 . . O
  C1  -.1137(4)  .52883(14)  .13807(7)  .0310(4) Uani d . 1 . . C
  C2  .0931(3)  .57314(14)  .09453(7)  .0310(4) Uani d . 1 . . C
  H2  .1488  .5274  .0611  .037 Uiso calc R 1 . . H
  C3  .2090(3)  .67804(14)  .10033(7)  .0270(4) Uani d . 1 . . C
  C4  -.0587(3)  .71459(13)  .19192(7)  .0271(4) Uani d . 1 . . C
  C5  -.1869(3)  .60763(13)  .18931(7)  .0269(4) Uani d . 1 . . C
  C6  -.3861(3)  .57969(14)  .23574(7)  .0299(4) Uani d . 1 . . C
  H6  -.4718  .5080  .2349  .036 Uiso calc R 1 . . H
  C7  -.4586(3)  .65577(14)  .28278(7)  .0295(4) Uani d . 1 . . C
  C8  -.3264(4)  .76346(14)  .28275(7)  .0325(4) Uani d . 1 . . C
  H8  -.3748  .8163  .3135  .039 Uiso calc R 1 . . H
  C9  -.1273(4)  .79302(14)  .23852(7)  .0326(4) Uani d . 1 . . C
  H9  -.0399  .8644  .2398  .039 Uiso calc R 1 . . H
  C10  .4199(3)  .73010(14)  .05827(7)  .0280(4) Uani d . 1 . . C
  C11  .5532(4)  .83208(15)  .07408(8)  .0371(4) Uani d . 1 . . C
  H11  .5062  .8689  .1113  .045 Uiso calc R 1 . . H
  C12  .7551(4)  .87919(16)  .03500(9)  .0470(5) Uani d . 1 . . C
  H12  .8431  .9475  .0460  .056 Uiso calc R 1 . . H
  C13  .8275(4)  .82568(16)  -.02031(8)  .0428(5) Uani d . 1 . . C
  H13  .9649  .8575  -.0463  .051 Uiso calc R 1 . . H
  C14  .6961(4)  .72534(15)  -.03687(8)  .0385(4) Uani d . 1 . . C
  H14  .7444  .6892  -.0742  .046 Uiso calc R 1 . . H
  C15  .4930(4)  .67802(15)  .00156(8)  .0347(4) Uani d . 1 . . C
  H15  .4032  .6105  -.0103  .042 Uiso calc R 1 . . H
  C16  -.6683(4)  .62485(15)  .33332(8)  .0376(4) Uani d . 1 . . C
  H16A  -.8012  .5698  .3173  .056 Uiso calc R 1 . . H
  H16B  -.7682  .6923  .3464  .056 Uiso calc R 1 . . H
  H16C  -.5689  .5927  .3684  .056 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
  O1  .0366(7)  .0238(6)  .0294(6)  -.0026(5)  .0080(5)  -.0034(4)
  O2  .0555(9)  .0298(7)  .0475(7)  -.0131(6)  .0152(6)  -.0094(6)
  C1  .0349(10)  .0252(9)  .0328(9)  .0004(7)  .0032(7)  -.0013(7)
  C2  .0353(10)  .0283(9)  .0295(8)  .0016(7)  .0065(7)  -.0062(7)
  C3  .0291(9)  .0276(9)  .0245(8)  .0046(7)  .0019(7)  -.0017(6)
  C4  .0302(9)  .0261(9)  .0249(8)  .0016(7)  .0040(7)  .0011(6)
  C5  .0289(9)  .0242(9)  .0276(8)  .0018(7)  .0020(7)  .0004(6)
  C6  .0294(9)  .0280(9)  .0324(9)  -.0016(7)  .0022(7)  .0007(7)
  C7  .0275(9)  .0325(9)  .0287(8)  .0039(7)  .0012(7)  .0039(7)
  C8  .0423(11)  .0288(9)  .0263(8)  .0060(8)  .0054(8)  -.0028(7)
  C9  .0423(11)  .0242(9)  .0313(9)  -.0011(7)  .0031(8)  -.0017(7)
  C10  .0296(9)  .0263(9)  .0282(8)  .0031(7)  .0008(7)  .0025(7)
  C11  .0442(11)  .0315(10)  .0356(9)  -.0023(8)  .0097(8)  -.0050(8)
  C12  .0560(13)  .0359(11)  .0492(11)  -.0126(9)  .0181(9)  -.0044(9)
  C13  .0466(12)  .0402(11)  .0418(10)  -.0028(9)  .0160(9)  .0068(8)
  C14  .0489(12)  .0370(11)  .0297(9)  .0051(9)  .0090(8)  .0011(8)
  C15  .0422(11)  .0310(10)  .0309(8)  -.0007(8)  .0043(8)  -.0022(7)
  C16  .0373(11)  .0405(11)  .0351(9)  .0023(8)  .0091(8)  .0015(8)
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
  O1 C3 . 1.3667(18) n
  O1 C4 . 1.3773(18) n
  O2 C1 . 1.2365(19) n
  C1 C2 . 1.443(2) n
  C1 C5 . 1.471(2) n
  C2 C3 . 1.347(2) n
  C2 H2 .  .9300 ?
  C3 C10 . 1.471(2) n
  C4 C5 . 1.389(2) n
  C4 C9 . 1.391(2) n
  C5 C6 . 1.404(2) n
  C6 C7 . 1.384(2) n
  C6 H6 .  .9300 ?
  C7 C8 . 1.404(2) n
  C7 C16 . 1.507(2) n
  C8 C9 . 1.375(2) n
  C8 H8 .  .9300 ?
  C9 H9 .  .9300 ?
  C10 C11 . 1.388(2) n
  C10 C15 . 1.398(2) n
  C11 C12 . 1.380(2) n
  C11 H11 .  .9300 ?
  C12 C13 . 1.379(2) n
  C12 H12 .  .9300 ?
  C13 C14 . 1.372(3) n
  C13 H13 .  .9300 ?
  C14 C15 . 1.377(2) n
  C14 H14 .  .9300 ?
  C15 H15 .  .9300 ?
  C16 H16A .  .9600 ?
  C16 H16B .  .9600 ?
  C16 H16C .  .9600 ?