#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/38/2013819.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_2013819
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o107
_journal_page_last  o109
_publ_section_title
;
5,5'-Di-tert-butyl-2,2'-dihydroxy-3,3'-methylenedibenzaldehyde and
6,6'-di-tert-butyl-8,8'-methylenebis(spiro[4H-1,3-benzodioxine-2,1'-
cyclohexane])
;
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_[local]_cod_cif_authors_sg_H-M  'I 41/a'
loop_
_publ_author_name
  'Masci, Bernardo'
  'Levi Mortera, Stefano'
  'Seralessandri, Luca'
  'Thu\'ery, Pierre'
_chemical_formula_moiety  'C23 H28 O4'
_chemical_formula_sum  'C23 H28 O4'
_chemical_formula_iupac  'C23 H28 O4'
_chemical_formula_weight  368.45
_symmetry_cell_setting  tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-y+3/4, x+1/4, z+1/4'
  'y+3/4, -x+3/4, z+3/4'
  'x+1/2, y+1/2, z+1/2'
  '-x+1, -y+1/2, z+1'
  '-y+5/4, x+3/4, z+3/4'
  'y+5/4, -x+5/4, z+5/4'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'y-3/4, -x-1/4, -z-1/4'
  '-y-3/4, x-3/4, -z-3/4'
  '-x+1/2, -y+1/2, -z+1/2'
  'x, y+1/2, -z'
  'y-1/4, -x+1/4, -z+1/4'
  '-y-1/4, x-1/4, -z-1/4'
_cell_length_a  12.7655(5)
_cell_length_b  12.7655(5)
_cell_length_c  24.1122(11)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3929.3(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.246
_diffrn_ambient_temperature  100(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 0.90097(9) 0.55453(10) 0.11413(5) 0.0344(3) Uani d . 1 . . O
  H1 0.8849 0.4900 0.1071 0.041 Uiso d R 1 . . H
  O2 0.91448(10) 0.36120(10) 0.07521(6) 0.0381(4) Uani d . 1 . . O
  C1 1.05128(13) 0.48629(13) 0.06526(7) 0.0271(4) Uani d . 1 . . C
  C2 0.99934(13) 0.56736(13) 0.09356(7) 0.0268(4) Uani d . 1 . . C
  C3 1.05006(13) 0.66344(13) 0.10155(7) 0.0253(4) Uani d . 1 . . C
  C4 1.15015(13) 0.67559(13) 0.07997(7) 0.0257(4) Uani d . 1 . . C
  H4 1.1839 0.7393 0.0856 0.031 Uiso calc R 1 . . H
  C5 1.20360(12) 0.59754(12) 0.05017(7) 0.0248(4) Uani d . 1 . . C
  C6 1.15240(13) 0.50240(13) 0.04414(7) 0.0275(4) Uani d . 1 . . C
  H6 1.1859 0.4480 0.0256 0.033 Uiso calc R 1 . . H
  C7 1.00212(14) 0.38433(14) 0.05800(8) 0.0329(4) Uani d . 1 . . C
  H7 1.0396 0.3332 0.0390 0.040 Uiso calc R 1 . . H
  C8 1.31466(13) 0.61727(13) 0.02885(7) 0.0281(4) Uani d . 1 . . C
  C9 1.34553(15) 0.53959(15) -0.01677(8) 0.0399(5) Uani d . 1 . . C
  H9A 1.3459 0.4698 -0.0019 0.060 Uiso calc R 1 . . H
  H9B 1.4141 0.5566 -0.0304 0.060 Uiso calc R 1 . . H
  H9C 1.2959 0.5436 -0.0466 0.060 Uiso calc R 1 . . H
  C10 1.39148(15) 0.60534(17) 0.07746(8) 0.0399(5) Uani d . 1 . . C
  H10A 1.3855 0.5362 0.0927 0.060 Uiso calc R 1 . . H
  H10B 1.3752 0.6561 0.1055 0.060 Uiso calc R 1 . . H
  H10C 1.4617 0.6163 0.0645 0.060 Uiso calc R 1 . . H
  C11 1.32389(15) 0.72815(15) 0.00509(9) 0.0409(5) Uani d . 1 . . C
  H11A 1.3943 0.7398 -0.0075 0.061 Uiso calc R 1 . . H
  H11B 1.3068 0.7783 0.0333 0.061 Uiso calc R 1 . . H
  H11C 1.2764 0.7358 -0.0255 0.061 Uiso calc R 1 . . H
  C12 1.0000 0.7500 0.13521(10) 0.0276(5) Uani d S 1 . . C
  H12A 1.0525 0.7804 0.1587 0.033 Uiso d 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 0.0245(7) 0.0340(7) 0.0447(8) -0.0031(5) 0.0040(5) 0.0010(6)
  O2 0.0338(7) 0.0323(7) 0.0484(8) -0.0079(5) -0.0023(6) 0.0063(6)
  C1 0.0268(9) 0.0241(9) 0.0305(9) -0.0008(6) -0.0032(7) 0.0048(7)
  C2 0.0214(8) 0.0299(9) 0.0290(8) 0.0009(7) -0.0013(7) 0.0043(7)
  C3 0.0245(8) 0.0255(9) 0.0258(8) 0.0033(6) -0.0013(7) 0.0028(6)
  C4 0.0261(9) 0.0224(8) 0.0286(9) -0.0001(7) -0.0025(7) 0.0014(7)
  C5 0.0255(9) 0.0225(8) 0.0263(8) 0.0015(6) -0.0023(7) 0.0028(7)
  C6 0.0279(9) 0.0234(9) 0.0311(9) 0.0027(7) -0.0002(7) 0.0013(7)
  C7 0.0332(10) 0.0263(9) 0.0393(10) -0.0021(7) -0.0025(8) 0.0048(8)
  C8 0.0255(8) 0.0238(9) 0.0349(9) 0.0016(6) 0.0025(7) -0.0003(7)
  C9 0.0324(10) 0.0385(11) 0.0489(12) -0.0014(8) 0.0099(9) -0.0109(9)
  C10 0.0271(10) 0.0490(12) 0.0434(11) 0.0004(8) -0.0025(8) 0.0010(9)
  C11 0.0380(11) 0.0302(10) 0.0545(12) 0.0009(8) 0.0187(9) 0.0087(9)
  C12 0.0251(12) 0.0294(13) 0.0283(12) 0.0016(9) 0.000 0.000
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 C2 . 1.360(2) ?
  O1 H1 . 0.8660 ?
  O2 C7 . 1.229(2) ?
  C1 C6 . 1.403(2) ?
  C1 C2 . 1.406(2) ?
  C1 C7 . 1.455(2) ?
  C2 C3 . 1.400(2) ?
  C3 C4 . 1.388(2) ?
  C3 C12 . 1.513(2) ?
  C4 C5 . 1.405(2) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.387(2) ?
  C5 C8 . 1.529(2) ?
  C6 H6 . 0.9300 ?
  C7 H7 . 0.9300 ?
  C8 C9 . 1.533(2) ?
  C8 C11 . 1.532(2) ?
  C8 C10 . 1.536(3) ?
  C9 H9A . 0.9600 ?
  C9 H9B . 0.9600 ?
  C9 H9C . 0.9600 ?
  C10 H10A . 0.9600 ?
  C10 H10B . 0.9600 ?
  C10 H10C . 0.9600 ?
  C11 H11A . 0.9600 ?
  C11 H11B . 0.9600 ?
  C11 H11C . 0.9600 ?
  C12 C3 6_664 1.513(2) ?
  C12 H12A . 0.9600 ?
_cod_database_code 2013819