#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011145.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_2011145
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  840
_journal_page_last  842
_publ_section_title
;
7-Chloro-3,6-dimethyl-1H-indene-2-carbaldehyde
;
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_[local]_cod_cif_authors_sg_H-M  'I a'
loop_
_publ_author_name
  'Pani, Marcella'
  'Mugnoli, Angelo'
  'Sottofattori, Enzo'
_chemical_formula_moiety  'C12 H11 Cl O'
_chemical_formula_sum  'C12 H11 Cl O'
_chemical_formula_weight  206.7
_chemical_melting_point  438
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x+1/2,-y,z'
  'x+1/2,y+1/2,z+1/2'
  'x,-y+1/2,z+1/2'
_cell_length_a  7.146(2)
_cell_length_b  19.751(4)
_cell_length_c  7.4080(10)
_cell_angle_alpha  90.00
_cell_angle_beta  106.12(2)
_cell_angle_gamma  90.00
_cell_volume  1004.5(4)
_cell_formula_units_Z  4.00
_cell_measurement_temperature  294(2)
_exptl_crystal_density_diffrn  1.367
_diffrn_ambient_temperature  294(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_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cl  .36884(9)  .11600(2)  .79279(8)  .0528(2) Uani . . . Cl
  O1  .3884(3)  -.18294(9)  .8798(2)  .0590(6) Uani . . . O
  C1  .3474(3)  -.04515(8)  .7241(2)  .0354(5) Uani . . . C
  C2  .3109(3)  -.11074(7)  .6173(2)  .0357(4) Uani . . . C
  C3  .2481(2)  -.10016(8)  .4295(2)  .0356(5) Uani . . . C
  C4  .1791(3)  .00951(9)  .2304(2)  .0424(6) Uani . . . C
  C5  .1818(3)  .07970(10)
  .2410(3)  .0479(6) Uani . . . C
  C6  .2408(3)  .11439(8)  .4112(3)  .0408(6) Uani . . . C
  C7  .2969(2)  .07580(8)  .5758(2)  .0372(5) Uani . . . C
  C8  .2949(2)  .00606(8)  .5699(2)  .0331(5) Uani . . . C
  C9  .2364(2)  -.02702(8)  .3967(2)  .0349(4) Uani . . . C
  C10  .3394(3)  -.17630(10)
  .7102(3)  .0446(7) Uani . . . C
  C11  .1960(3)  -.15020(10)
  .2743(3)  .0478(6) Uani . . . C
  C12  .2417(4)  .19030(10)
  .4146(4)  .0600(8) Uani . . . C
  H1A  .263(4)  -.0426(12)  .796(4)  .045(6) Uiso . . . H
  H1B  .490(4)  -.0399(11)  .788(4)  .046(6) Uiso . . . H
  H4  .133(4)  -.0193(14)  .112(4)  .062(7) Uiso . . . H
  H5  .138(4)  .1051(14)  .130(4)  .059(7) Uiso . . . H
  H10  .319(4)  -.2159(16)  .627(4)  .076(8) Uiso . . . H
  H11A  .223  -.195  .325  .065(4) Uiso calc . . H
  H11B  .271  -.142  .188  .065(4) Uiso calc . . H
  H11C  .060  -.146  .210  .065(4) Uiso calc . . H
  H12A  .204  .207  .288  .092(6) Uiso calc . . H
  H12B  .370  .206  .478  .092(6) Uiso calc . . H
  H12C  .152  .206  .480  .092(6) Uiso calc . . 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
  Cl  .0716(3)  .0390(2)  .0457(2)  -.0020(2)  .0129(2)  -.0110(2)
  O1  .0890(11)  .0426(8)  .0434(8)  .0049(7)  .0152(8)  .0105(6)
  C1  .0477(9)  .0288(7)  .0292(6)  .0024(6)  .0100(6)  .0000(5)
  C2  .0442(7)  .0287(7)  .0348(8)  .0019(6)  .0119(6)  -.0006(5)
  C3  .0416(7)  .0330(7)  .0330(8)  .0026(6)  .0117(6)  -.0017(6)
  C4  .0529(10)  .0432(9)  .0298(8)  .0064(7)  .0096(7)  .0034(6)
  C5  .0579(11)  .0459(10)  .0408(9)  .0102(8)  .0151(8)  .0153(8)
  C6  .0459(8)  .0325(8)  .0466(9)  .0081(7)  .0171(7)  .0079(7)
  C7  .0398(7)  .0357(8)  .0371(8)  .0028(6)  .0125(6)  -.0004(6)
  C8  .0376(7)  .0327(7)  .0296(8)  .0039(6)  .0101(6)  .0021(6)
  C9  .0395(7)  .0346(7)  .0314(6)  .0038(6)  .0114(5)  .0010(6)
  C10  .0600(11)  .0315(9)  .0426(10)  .0030(7)  .0143(8)  .0051(7)
  C11  .0632(11)  .0400(9)  .0388(8)  .0018(8)  .0118(8)  -.0104(7)
  C12  .0823(14)  .0308(9)  .0715(14)  .0101(9)  .0289(11)  .0103(9)
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
  Cl C7 . . 1.738(2) yes
  O1 C10 . . 1.214(2) yes
  C1 C2 . . 1.503(2) no
  C1 C8 . . 1.494(2) no
  C1 H1A . .  .91(3) no
  C1 H1B . . 1.00(2) no
  C2 C3 . . 1.354(2) yes
  C2 C10 . . 1.454(3) yes
  C3 C9 . . 1.463(2) no
  C3 C11 . . 1.483(3) no
  C4 C5 . . 1.389(3) no
  C4 C9 . . 1.388(2) no
  C4 H4 . . 1.02(3) no
  C5 C6 . . 1.393(3) no
  C5 H5 . .  .94(3) no
  C6 C7 . . 1.399(3) no
  C6 C12 . . 1.500(3) no
  C7 C8 . . 1.378(2) no
  C8 C9 . . 1.396(2) no
  C10 H10 . .  .98(3) no
  C11 H11A . .  .96 no
  C11 H11B . .  .96 no
  C11 H11C . .  .96 no
  C12 H12A . .  .96 no
  C12 H12B . .  .96 no
  C12 H12C . .  .96 no
_cod_database_code 2011145