#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010343.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_2010343
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1962
_journal_page_last  1966
_publ_section_title
;
Crystal Studies of Musk Compounds^1^. XIII. Molecular Structures of
6-Formyl-1,1,2,4,4,7-hexamethyltetralin (1) and
6-Formyl-1,1,4,4,5,7-hexamethyltetralin (2)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'De Ridder, Dirk J.A.'
  'Fraanje, Jan'
  'Goubitz, Kees'
  'Schenk, Henk'
_chemical_formula_moiety  'C17 H24 O'
_chemical_formula_sum  'C17 H24 O'
_chemical_formula_weight  244.38
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  8.616(3)
_cell_length_b  10.435(2)
_cell_length_c  16.162(4)
_cell_angle_alpha  90.00000
_cell_angle_beta  90.63(3)
_cell_angle_gamma  90.00000
_cell_volume  1453.0(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  245.0(10)
_exptl_crystal_density_diffrn  1.115
_diffrn_ambient_temperature  245
_refine_ls_R_factor_obs  .064
_refine_ls_wR_factor_obs  .084
_cod_error_flag warnings
_cod_error_source original
_cod_depositor_comments
;
   Site occupancies and disorder asseblies were reconstructed from the
   authors' comments that were (semantically incorrectly) included
   into coordinate list:

   Population parameter of O1A = 0.57 . .
   Population parameter of O1B = 0.43 . .

   The comments are present in the original paper supplementary CIF
   file, sh1094.cif (http://scripts.iucr.org/cgi-bin/sendcif?sh1094sup1)

   Saulius Gra\<zulis
   2009.12.10
;
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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  C1 -.0120(4) .8032(3) .2876(2) .043(2) Uani ? ?     1.0  . .
  C2 .0859(5) .9269(4) .2841(3) .056(2) Uani ? ?      1.0  . .
  C3 .1482(5) .9657(4) .3670(3) .059(3) Uani ? ?      1.0  . .
  C4 .2576(4) .8689(3) .4068(2) .043(2) Uani ? ?      1.0  . .
  C5 .2556(4) .6352(4) .4443(2) .046(2) Uani ? ?      1.0  . .
  C6 .2037(4) .5090(3) .4408(2) .048(2) Uani ? ?      1.0  . .
  C7 .0796(4) .4796(3) .3881(2) .047(2) Uani ? ?      1.0  . .
  C8 .0156(4) .5765(4) .3412(2) .045(2) Uani ? ?      1.0  . .
  C9 .0697(4) .7045(3) .3434(2) .038(2) Uani ? ?      1.0  . .
  C10 .1919(4) .7346(3) .3976(2) .037(2) Uani ? ?     1.0  . .
  C11 -.0270(6) .7503(5) .1994(3) .069(3) Uani ? ?    1.0  . .
  C12 -.1747(5) .8268(5) .3218(3) .065(3) Uani ? ?    1.0  . .
  C13 .0019(6) 1.0396(5) .2420(3) .072(3) Uani ? ?    1.0  . .
  C14 .4195(5) .8741(4) .3694(3) .059(3) Uani ? ?     1.0  . .
  C15 .2739(7) .9059(5) .4992(3) .071(3) Uani ? ?     1.0  . .
  C16 .2836(9) .4135(6) .4911(4) .085(4) Uani ? ?     1.0  . .
  C18 .0128(7) .3451(4) .3817(3) .074(3) Uani ? ?     1.0  . .
  O1A .2976(9) .3015(5) .4870(4) .085(4) Uani ? ?     0.57 1 A
  O1B .368(1) .427(1) .5383(9) .108(9) Uani ? ?       0.43 1 B
  H2 .197(4) .902(6) .258(4) .14(2) Uiso calc C2      1.0  . .
  H31 .204(5) 1.058(3) .362(3) .10(2) Uiso calc C3    1.0  . .
  H32 .038(5) .967(7) .400(4) .15(3) Uiso calc C3     1.0  . .
  H5 .346(3) .653(3) .484(2) .038(9) Uiso calc C5     1.0  . .
  H8 -.070(4) .555(4) .298(2) .06(1) Uiso calc C8     1.0  . .
  H111 -.064(6) .824(4) .156(3) .10(2) Uiso calc C11  1.0  . .
  H112 .082(4) .719(4) .177(3) .08(1) Uiso calc C11   1.0  . .
  H113 -.118(5) .676(4) .199(3) .12(2) Uiso calc C11  1.0  . .
  H121 -.160(6) .863(5) .384(2) .10(2) Uiso calc C12  1.0  . .
  H122 -.244(4) .884(4) .281(2) .08(1) Uiso calc C12  1.0  . .
  H123 -.238(5) .741(3) .322(3) .08(1) Uiso calc C12  1.0  . .
  H131 -.089(4) 1.074(4) .279(3) .09(2) Uiso calc C13 1.0  . .
  H132 .084(5) 1.115(4) .233(3) .11(2) Uiso calc C13  1.0  . .
  H133 -.052(5) 1.014(4) .184(2) .09(2) Uiso calc C13 1.0  . .
  H141 .418(5) .846(4) .305(2) .08(1) Uiso calc C14   1.0  . .
  H142 .470(5) .967(3) .369(3) .08(1) Uiso calc C14   1.0  . .
  H143 .504(4) .817(4) .401(2) .08(1) Uiso calc C14   1.0  . .
  H151 .308(6) 1.004(3) .501(3) .10(2) Uiso calc C15  1.0  . .
  H152 .160(4) .885(4) .524(3) .08(1) Uiso calc C15   1.0  . .
  H153 .360(5) .848(5) .533(3) .12(2) Uiso calc C15   1.0  . .
  H16A .32(1) .465(9) .548(4) .06 Uiso calc C16	      0.57 1 A
  H16B .195(9) .340(8) .503(6) .06 Uiso calc C16      0.43 1 B
  H181 .089(6) .279(5) .352(4) .15(2) Uiso calc C18   1.0  . .
  H182 .001(6) .301(5) .441(2) .10(2) Uiso calc C18   1.0  . .
  H183 -.098(4) .339(6) .348(3) .13(2) Uiso calc C18  1.0  . .
#  Population parameter of O1A = 0.57 . .
#  Population parameter of O1B = 0.43 . .
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 .040(2) .046(2) .042(2) .004(2) -.005(2) -.002(2)
  C2 .061(3) .049(2) .057(3) .001(2) -.008(2) .011(2)
  C3 .055(3) .046(2) .075(3) -.001(2) -.009(2) .002(2)
  C4 .037(2) .045(2) .047(2) -.006(2) -.002(2) -.004(2)
  C5 .041(2) .055(2) .043(2) .005(2) -.005(2) .000(2)
  C6 .057(2) .045(2) .043(2) .007(2) .010(2) .007(2)
  C7 .055(2) .039(2) .049(2) -.003(2) .017(2) .002(2)
  C8 .039(2) .049(2) .047(2) -.006(2) .002(2) -.004(2)
  C9 .034(2) .040(2) .038(2) .0020(10)
  .0070(10)
  -.0010(10)
  C10 .031(2) .042(2) .037(2) .0020(10)
  .0040(10)
  -.0030(10)
  C11 .089(4) .075(3) .042(2) .017(3) -.014(2) -.005(2)
  C12 .042(2) .074(3) .078(3) .014(2) .000(2) .007(3)
  C13 .086(4) .056(3) .073(3) .006(3) -.014(3) .019(2)
  C14 .042(2) .060(3) .075(3) -.009(2) .005(2) .002(2)
  C15 .086(4) .071(3) .057(3) -.017(3) .003(3) -.021(2)
  C16 .118(5) .076(4) .063(3) .019(3) -.004(3) .017(3)
  C18 .094(4) .042(2) .086(4) -.014(2) .023(3)  .000(2)
  O1A .118(5) .047(3) .089(4) .027(3) .003(4) .023(3)
  O1B .093(8) .120(10)
  .111(8) .020(6) -.017(7) .042(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
  C1 C2 . . 1.543(5) yes
  C1 C9 . . 1.534(5) yes
  C1 C11 . . 1.533(6) yes
  C1 C12 . . 1.533(6) yes
  C2 C3 . . 1.493(6) yes
  C2 C13 . . 1.536(7) yes
  C2 H2 . . 1.08(4) no
  C3 C4 . . 1.519(6) yes
  C3 H31 . . 1.08(4) no
  C3 H32 . . 1.09(5) no
  C4 C10 . . 1.518(5) yes
  C4 C14 . . 1.527(5) yes
  C4 C15 . . 1.548(6) yes
  C5 C6 . . 1.391(5) yes
  C5 C10 . . 1.392(5) yes
  C5 H5 . . 1.02(3) no
  C6 C7 . . 1.394(5) yes
  C6 C16 . . 1.455(7) yes
  C7 C8 . . 1.376(5) yes
  C7 C18 . . 1.521(6) yes
  C8 C9 . . 1.415(5) yes
  C8 H8 . . 1.04(3) no
  C9 C10 . . 1.398(5) yes
  C11 H111 . . 1.08(4) no
  C11 H112 . . 1.06(3) no
  C11 H113 . . 1.11(4) no
  C12 H121 . . 1.08(3) no
  C12 H122 . . 1.08(4) no
  C12 H123 . . 1.05(4) no
  C13 H131 . . 1.06(4) no
  C13 H132 . . 1.07(4) no
  C13 H133 . . 1.08(4) no
  C14 H141 . . 1.08(3) no
  C14 H142 . . 1.07(3) no
  C14 H143 . . 1.07(4) no
  C15 H151 . . 1.07(3) no
  C15 H152 . . 1.09(3) no
  C15 H153 . . 1.10(5) no
  C16 O1A . . 1.176(8) yes
  C16 O1B . . 1.060(10)
  yes
  C16 H16A . . 1.10(8) no
  C16 H16B . . 1.10(8) no
  C18 H181 . . 1.07(6) no
  C18 H182 . . 1.07(4) no
  C18 H183 . . 1.10(4) no
_cod_database_code 2010343