#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010262.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_2010262
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1928
_journal_page_last  1930
_publ_section_title
;
7-Dimethylamino-4-trifluoromethylcoumarin, a New Polymeric Form
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_publ_author_name
  ' Jasinski, Jerry P. '
  ' Paight, Ernest S.'
_chemical_formula_sum            'C12 H10 F3 N O2'
_[local]_cod_chemical_formula_sum_orig 'C12 H10 F3 N1 O2'
_chemical_formula_weight  257.21
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,1/2+y,  -z'
  '  -x,  -y,  -z'
  '1/2+x,1/2-y,  +z'
_cell_length_a  7.2796(7)
_cell_length_b  15.755(2)
_cell_length_c  9.8340(10)
_cell_angle_alpha  90
_cell_angle_beta  91.087(9)
_cell_angle_gamma  90
_cell_volume  1127.7(2)
_cell_formula_units_Z  4.00
_cell_measurement_temperature  298.0
_exptl_crystal_density_diffrn  1.515
_diffrn_ambient_temperature  23.0
_refine_ls_R_factor_obs  0.0445
_refine_ls_wR_factor_obs  0.0654
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
  F12A 0.8721(3) 0.14600(10)
  0.3714(2) 0.0809 Uij ? ?
  F12B 0.7789(3) 0.24750(10)
  0.2441(2) 0.0767 Uij ? ?
  F12C 0.9335(3) 0.1456(2) 0.1603(2) 0.0803 Uij ? ?
  O1 0.3010(3) 0.03260(10)
  0.1646(2) 0.0470 Uij ? ?
  O11 0.3097(3) -0.0220(2) 0.3702(2) 0.0760 Uij ? ?
  N13 0.2466(4) 0.1362(2) -0.2863(2) 0.0538 Uij ? ?
  C2 0.3848(4) 0.0229(2) 0.2895(3) 0.0506 Uij ? ?
  C3 0.5550(4) 0.0677(2) 0.3135(3) 0.0452 Uij ? ?
  C4 0.6277(4) 0.1168(2) 0.2171(3) 0.0402 Uij ? ?
  C5 0.6007(4) 0.1755(2) -0.0231(3) 0.0455 Uij ? ?
  C6 0.5059(4) 0.1789(2) -0.1437(3) 0.0471 Uij ? ?
  C7 0.3401(4) 0.1332(2) -0.1651(3) 0.0408 Uij ? ?
  C8 0.2761(4) 0.0855(2) -0.0564(3) 0.0407 Uij ? ?
  C9 0.3752(3) 0.0828(2) 0.0638(3) 0.0371 Uij ? ?
  C10 0.5400(3) 0.1259(2) 0.0865(3) 0.0375 Uij ? ?
  C12 0.8030(4) 0.1637(2) 0.2484(3) 0.0522 Uij ? ?
  C14 0.0726(5) 0.0927(3) -0.3046(4) 0.0628 Uij ? ?
  C15 0.3179(7) 0.1817(3) -0.4013(4) 0.0687 Uij ? ?
  H3 0.606(4) 0.061(2) 0.398(3) 0.044(8) Uij ? ?
  H5 0.716(4) 0.204(2) -0.014(3) 0.043(7) Uij ? ?
  H6 0.549(4) 0.209(2) -0.214(3) 0.055(9) Uij ? ?
  H8 0.164(4) 0.049(2) -0.063(2) 0.038(7) Uij ? ?
  H12A 0.027(6) 0.100(3) -0.387(4) 0.100(10)
  Uij ? ?
  H14B -0.024(7) 0.113(3) -0.239(5) 0.12(2) Uij ? ?
  H14C 0.084(5) 0.033(3) -0.288(4) 0.080(10)
  Uij ? ?
  H15A 0.443(7) 0.166(3) -0.421(4) 0.10(2) Uij ? ?
  H15B 0.311(6) 0.242(3) -0.391(4) 0.090(10)
  Uij ? ?
  H15C 0.251(6) 0.171(2) -0.478(5) 0.100(10)
  Uij ? ?
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
  F12A 0.0780(10)
  0.101(2) 0.0630(10)
  -0.0270(10)
  -0.0320(10)
  0.0150(10)
  F12B 0.0840(10)
  0.0540(10)
  0.092(2) -0.0190(10)
  -0.0160(10)
  -0.0010(10)
  F12C 0.0430(10)
  0.115(2) 0.0830(10)
  -0.0090(10)
  0.0048(10) -0.0060(10)
  O1 0.0440(10)
  0.0580(10)
  0.0390(10)
  -0.0088(9) -0.0016(8) 0.0106(9)
  O11 0.069(2) 0.110(2) 0.0490(10)
  -0.0310(10)
  -0.0050(10)
  0.0300(10)
  N13 0.059(2) 0.063(2) 0.0390(10)
  -0.0080(10)
  -0.0080(10)
  0.0090(10)
  C2 0.050(2) 0.064(2) 0.038(2) -0.0050(10)
  0.0020(10)
  0.0080(10)
  C3 0.047(2) 0.052(2) 0.036(2) 0.0020(10)
  -0.0050(10)
  0.0010(10)
  C4 0.042(2) 0.041(2) 0.038(2) 0.0040(10)
  0.0000(10)
  -0.0020(10)
  C5 0.045(2) 0.047(2) 0.044(2) -0.0090(10)
  0.0010(10)
  0.0030(10)
  C6 0.053(2) 0.050(2) 0.038(2) -0.0060(10)
  0.0040(10)
  0.0090(10)
  C7 0.047(2) 0.041(2) 0.0340(10)
  0.0050(10)
  -0.0020(10)
  0.0000(10)
  C8 0.040(2) 0.042(2) 0.040(2) -0.0030(10)
  -0.0020(10)
  0.0010(10)
  C9 0.0400(10)
  0.0370(10)
  0.0340(10)
  0.0030(10)
  0.0040(10)
  0.0020(10)
  C10 0.040(2) 0.036(2) 0.0360(10)
  0.0010(10)
  0.0020(10)
  -0.0010(10)
  C12 0.051(2) 0.056(2) 0.050(2) -0.0040(10)
  -0.0080(10)
  0.003(2)
  C14 0.063(2) 0.067(2) 0.057(2) -0.009(2) -0.024(2) 0.011(2)
  C15 0.080(3) 0.089(3) 0.037(2) -0.003(2) -0.003(2) 0.013(2)
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
  F12A C12 ? ? 1.331(3) yes
  F12B C12 ? ? 1.333(4) yes
  F12C C12 ? ? 1.328(4) yes
  O1 C2 ? ? 1.369(3) yes
  O1 C9 ? ? 1.385(3) yes
  O11 C2 ? ? 1.203(4) yes
  N13 C7 ? ? 1.362(3) yes
  N13 C14 ? ? 1.448(4) yes
  N13 C15 ? ? 1.444(4) yes
  C2 C3 ? ? 1.441(4) yes
  C3 C4 ? ? 1.340(4) yes
  C4 C10 ? ? 1.431(3) yes
  C4 C12 ? ? 1.501(4) yes
  C5 C6 ? ? 1.362(4) yes
  C5 C10 ? ? 1.409(4) yes
  C6 C7 ? ? 1.418(4) yes
  C7 C8 ? ? 1.394(4) yes
  C8 C9 ? ? 1.374(4) yes
  C9 C10 ? ? 1.393(4) yes