#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006932.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_2006932
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  107
_journal_page_last  109
_publ_section_title
;
Bis(4-butoxyphenyl) Terephthalate
;
_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
  'Centore, Roberto'
  'Tuzi, Angela'
_chemical_formula_moiety  'C28 H30 O6'
_chemical_formula_sum  'C28 H30 O6'
_chemical_formula_weight  462.541
_chemical_melting_point  460.4
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
_cell_length_a  28.019(5)
_cell_length_b  5.4320(10)
_cell_length_c  8.055(5)
_cell_angle_alpha  90
_cell_angle_beta  95.37(6)
_cell_angle_gamma  90
_cell_volume  1220.6(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.258
_diffrn_ambient_temperature  295
_refine_ls_R_factor_obs  .046
_refine_ls_wR_factor_obs  .068
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
  O1  .31763(4)  -.0058(2)  -.14600(10)
  .0551(4) Uani
  O2  .12815(4)  .0479(2)  -.01280(10)
  .0519(3) Uani
  O3  .10527(5)  -.2842(3)  -.1608(2)  .1104(5) Uani
  C1  .45035(8)  -.1686(6)  -.3616(3)  .1030(10)
  Uani
  C2  .39828(7)  -.1216(4)  -.3411(3)  .0729(6) Uani
  C3  .38939(6)  .1193(4)  -.2563(2)  .0661(5) Uani
  C4  .33714(6)  .1787(3)  -.2464(2)  .0588(5) Uani
  C5  .26996(5)  .0133(3)  -.1213(2)  .0438(4) Uani
  C6  .24026(6)  .2007(3)  -.1857(2)  .0496(5) Uani
  C7  .19269(6)  .2053(3)  -.1509(2)  .0492(5) Uani
  C8  .17559(5)  .0240(3)  -.0538(2)  .0445(4) Uani
  C9  .20471(6)  -.1651(3)  .0115(2)  .0489(4) Uani
  C10  .25205(6)  -.1686(3)  -.0226(2)  .0489(4) Uani
  C11  .09551(6)  -.1136(3)  -.0772(2)  .0531(5) Uani
  C12  .04652(5)  -.0513(3)  -.0347(2)  .0446(4) Uani
  C13  .03701(6)  .1584(3)  .0557(2)  .0503(4) Uani
  C14  .00931(6)  -.2082(3)  -.0894(2)  .0522(5) Uani
  H11  .4710(10)
  -.154(7)  -.257(4)  .140(10)
  Uiso
  H21  .4570(10)
  -.329(6)  -.405(3)  .110(10)
  Uiso
  H31  .4620(10)
  -.029(6)  -.426(3)  .1150(10)
  Uiso
  H12  .3851(8)  -.262(4)  -.286(2)  .057(3) Uiso
  H22  .3786(9)  -.127(5)  -.448(3)  .073(3) Uiso
  H13  .4052(7)  .254(4)  -.313(2)  .06(7)  Uiso
  H23  .4088(8)  .101(5)  -.140(3)  .066(7) Uiso
  H14  .3164(6)  .181(3)  -.362(2)  .032(5) Uiso
  H24  .3329(7)  .352(4)  -.188(2)  .047(6) Uiso
  HC6  .2520(7)  .328(4)  -.244(2)  .043(5) Uiso
  HC7  .1715(6)  .329(3)  -.190(2)  .024(4) Uiso
  HC9  .1917(6)  -.294(3)  .085(2)  .025(5) Uiso
  HC10  .2732(7)  -.294(4)  .024(2)  .034(5) Uiso
  HC13  .0629(7)  .270(3)  .091(2)  .033(5) Uiso
  HC14  .0167(7)  -.357(4)  -.147(2)  .042(5) 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
  O1  .0459(5)  .0636(7)  .0561(6)  .0030(5)  .0115(5)  .0116(5)
  O2  .0452(5)  .0542(6)  .0564(6)  -.0033(5)  .0113(4)  -.0095(5)
  O3  .0545(7)  .1183(9)  .1580(10)
  -.0039(7)  .0145(8)  -.0915(8)
  C1  .0730(10)
  .125(2)  .113(2)  .0090(10)
  .0330(10)
  -.018(2)
  C2  .0630(10)
  .0820(10)
  .0740(10)
  -.0040(10)
  .0165(9)  -.0100(10)
  C3  .0539(8)  .0730(10)
  .0720(10)
  -.0112(9)  .0168(8)  -.0030(10)
  C4  .0560(8)  .0593(9)  .0617(9)  -.0062(8)  .0167(7)  .0043(8)
  C5  .0454(7)  .0483(7)  .0376(6)  .0008(6)  .0059(6)  -.0013(6)
  C6  .0526(8)  .0484(8)  .0477(8)  -.0003(7)  .0092(6)  .0072(6)
  C7  .0520(8)  .0475(8)  .0475(8)  .0052(7)  .0045(7)  .0040(7)
  C8  .0439(7)  .0474(7)  .0422(7)  -.0009(6)  .0072(6)  -.0062(6)
  C9  .0541(8)  .0443(7)  .0484(7)  -.0027(6)  .0096(6)  .0040(6)
  C10  .0522(8)  .0460(7)  .0481(7)  .0037(6)  .0065(6)  .0054(7)
  C11  .0483(8)  .0556(8)  .0549(8)  -.0001(7)  .0052(7)  -.0118(7)
  C12  .0450(7)  .0459(7)  .0425(7)  .0010(6)  .0040(6)  -.0004(6)
  C13  .0486(8)  .0468(7)  .0550(8)  -.0029(6)  .0042(7)  -.0082(7)
  C14  .0504(8)  .0477(7)  .0582(9)  .0003(7)  .0062(7)  -.0108(7)
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
  O1 C4 . . 1.4280(10)
  yes
  O1 C5 . . 1.3730(10)
  yes
  O2 C8 . . 1.4050(10)
  yes
  O2 C11 . . 1.3360(10)
  yes
  O3 C11 . . 1.192(2) yes
  C1 C2 . . 1.505(2) yes
  C2 C3 . . 1.507(2) yes
  C3 C4 . . 1.509(2) yes
  C5 C6 . . 1.385(2) yes
  C5 C10 . . 1.391(2) yes
  C6 C7 . . 1.387(2) yes
  C7 C8 . . 1.372(2) yes
  C8 C9 . . 1.384(2) yes
  C9 C10 . . 1.380(2) yes
  C11 C12 . . 1.484(2) yes
  C12 C13 . . 1.391(2) yes
  C12 C14 . . 1.386(2) yes
  C13 C14 . 2_555 1.377(2) yes
  C3 H13 . .  .99(2) no
  C9 HC9 . . 1.010(10)
  no
  C3 H23 . . 1.04(2) no
  C10 HC10 . .  .96(2) no
  C4 H14 . . 1.05(2) no
  C4 H24 . . 1.07(2) no
  C1 H11 . .  .98(3) no
  C1 H21 . .  .96(3) no
  C13 HC13 . .  .97(2) no
  C1 H31 . .  .99(3) no
  C6 HC6 . .  .91(2) no
  C14 HC14 . .  .96(2) no
  C2 H12 . .  .98(2) no
  C7 HC7 . .  .930(10)
  no
  C2 H22 . .  .98(2) no
_cod_database_code 2006932