#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014677.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_2014677
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  o45
_journal_page_last  o46
_publ_section_title
;
2,4'-Isopropylidenediphenol
;
_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
  'Rozycka-Sokolowska, Ewa'
  'Marciniak, Bernard'
  'Pavlyuk, Volodymyr'
  'Dziwinski, Euzebiusz'
_chemical_formula_moiety  'C15 H16 O2'
_chemical_formula_sum  'C15 H16 O2'
_chemical_formula_iupac  'C15 H16 O2'
_chemical_formula_weight  228.28
_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  13.621(3)
_cell_length_b  12.461(2)
_cell_length_c  7.2320(10)
_cell_angle_alpha  90.00
_cell_angle_beta  93.62(3)
_cell_angle_gamma  90.00
_cell_volume  1225.0(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.238
_diffrn_ambient_temperature  293(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
  C1 0.41329(13) -0.03795(15) 0.2452(2) 0.0906(5) Uani d . 1 . . C
  H1 0.4489 0.0258 0.2494 0.109 Uiso calc R 1 . . H
  C2 0.45624(13) -0.12856(14) 0.1752(3) 0.0912(5) Uani d . 1 . . C
  H2 0.5193 -0.1247 0.1334 0.109 Uiso calc R 1 . . H
  C3 0.40668(13) -0.22299(15) 0.1672(2) 0.0961(5) Uani d . 1 . . C
  H3 0.4357 -0.2840 0.1206 0.115 Uiso calc R 1 . . H
  C4 0.31466(13) -0.22779(16) 0.2277(3) 0.0981(5) Uani d . 1 . . C
  H4 0.2806 -0.2925 0.2216 0.118 Uiso calc R 1 . . H
  C5 0.27073(13) -0.13841(14) 0.2979(3) 0.0890(4) Uani d . 1 . . C
  C6 0.31862(13) -0.03781(14) 0.3102(2) 0.0897(4) Uani d . 1 . . C
  O7 0.17594(9) -0.14379(10) 0.35549(19) 0.0960(4) Uani d . 1 . . O
  H7 0.1660 -0.2038 0.3968 0.144 Uiso calc R 1 . . H
  C8 0.27151(13) 0.05871(14) 0.3980(2) 0.0882(4) Uani d . 1 . . C
  C9 0.33327(14) 0.16039(16) 0.3794(3) 0.1017(5) Uani d . 1 . . C
  H9A 0.3005 0.2200 0.4326 0.153 Uiso calc R 1 . . H
  H9B 0.3414 0.1744 0.2507 0.153 Uiso calc R 1 . . H
  H9C 0.3966 0.1505 0.4432 0.153 Uiso calc R 1 . . H
  C10 0.26617(13) 0.03819(14) 0.6043(2) 0.0933(5) Uani d . 1 . . C
  H10A 0.2394 0.1002 0.6619 0.140 Uiso calc R 1 . . H
  H10B 0.3310 0.0241 0.6587 0.140 Uiso calc R 1 . . H
  H10C 0.2247 -0.0227 0.6226 0.140 Uiso calc R 1 . . H
  C11 0.08672(14) 0.09981(15) 0.3934(3) 0.0947(5) Uani d . 1 . . C
  H11 0.0906 0.0944 0.5219 0.114 Uiso calc R 1 . . H
  C12 -0.00174(14) 0.12450(14) 0.3048(3) 0.0959(5) Uani d . 1 . . C
  H12 -0.0563 0.1359 0.3735 0.115 Uiso calc R 1 . . H
  C13 -0.01109(13) 0.13264(13) 0.1157(3) 0.0866(4) Uani d . 1 . . C
  C14 0.07046(14) 0.11704(15) 0.0172(3) 0.0949(5) Uani d . 1 . . C
  H14 0.0661 0.1237 -0.1111 0.114 Uiso calc R 1 . . H
  C15 0.15901(13) 0.09135(15) 0.1094(3) 0.0925(5) Uani d . 1 . . C
  H15 0.2133 0.0795 0.0404 0.111 Uiso calc R 1 . . H
  C16 0.17051(12) 0.08251(13) 0.3007(2) 0.0846(4) Uani d . 1 . . C
  O17 -0.10262(8) 0.15825(11) 0.03339(18) 0.0951(4) Uani d . 1 . . O
  H17 -0.1037 0.1446 -0.0776 0.143 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
  C1 0.0813(9) 0.0976(11) 0.0931(11) -0.0075(8) 0.0080(8) -0.0022(8)
  C2 0.0857(10) 0.0958(11) 0.0952(11) 0.0056(8) 0.0062(8) -0.0010(9)
  C3 0.0920(11) 0.0985(12) 0.0964(11) 0.0049(9) -0.0057(9) -0.0184(9)
  C4 0.0896(10) 0.0954(11) 0.1081(12) 0.0042(9) -0.0038(9) -0.0135(10)
  C5 0.0769(9) 0.0997(11) 0.0903(10) -0.0002(8) 0.0047(8) -0.0014(8)
  C6 0.0843(10) 0.0956(11) 0.0886(10) -0.0001(8) 0.0019(8) 0.0004(8)
  O7 0.0874(7) 0.0885(7) 0.1129(10) -0.0064(5) 0.0129(6) -0.0011(6)
  C8 0.0849(10) 0.0865(10) 0.0916(10) -0.0029(7) -0.0059(8) 0.0017(8)
  C9 0.0987(12) 0.1046(13) 0.1004(13) -0.0124(10) -0.0042(10) -0.0001(10)
  C10 0.0922(11) 0.0912(11) 0.0947(11) 0.0004(8) -0.0090(9) -0.0033(8)
  C11 0.0958(11) 0.1038(12) 0.0843(10) 0.0112(9) 0.0052(9) 0.0002(8)
  C12 0.0884(11) 0.1013(12) 0.0988(12) 0.0065(9) 0.0118(9) -0.0014(9)
  C13 0.0818(9) 0.0813(9) 0.0949(11) 0.0067(7) -0.0079(8) -0.0035(8)
  C14 0.0962(12) 0.0982(12) 0.0905(11) 0.0066(9) 0.0068(9) 0.0009(9)
  C15 0.0871(10) 0.0964(11) 0.0947(11) 0.0061(8) 0.0106(8) 0.0008(9)
  C16 0.0879(10) 0.0785(9) 0.0869(9) -0.0012(7) 0.0016(8) -0.0017(7)
  O17 0.0828(7) 0.1016(8) 0.0992(8) 0.0136(6) -0.0076(6) -0.0091(7)
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
  C1 C2 . 1.382(2) ?
  C1 C6 . 1.400(2) ?
  C1 H1 . 0.9300 ?
  C2 C3 . 1.356(3) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.354(2) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.377(2) ?
  C4 H4 . 0.9300 ?
  C5 O7 . 1.383(2) ?
  C5 C6 . 1.413(2) ?
  C6 C8 . 1.521(2) ?
  O7 H7 . 0.8200 ?
  C8 C10 . 1.520(2) ?
  C8 C9 . 1.532(3) ?
  C8 C16 . 1.534(2) ?
  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 C12 . 1.363(2) ?
  C11 C16 . 1.377(2) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.370(3) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.371(2) ?
  C13 O17 . 1.384(2) ?
  C14 C15 . 1.379(2) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.387(2) ?
  C15 H15 . 0.9300 ?
  O17 H17 . 0.8200 ?
_cod_database_code 2014677