#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006375.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_2006375
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  1138
_journal_page_last  1139
_publ_section_title
;
A Diiodo-Substituted 9-Anthracenone
;
loop_
_publ_author_name
 'Thalji, Reema K.'
 'Garcia, Gabriel'
 'Asfaw, Bruktawit'
 'Rodriguez, Augusto'
 'Fronczek, Frank R.'
_chemical_formula_sum  'C19 H12 I2 O2'
_chemical_formula_weight  526.11
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_h-m  'P b c a'
_cell_length_a  15.1170(10)
_cell_length_b  14.4592(6)
_cell_length_c  15.8539(9)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  3465.3(6)
_cell_formula_units_z  8
_cell_measurement_temperature  297
_exptl_crystal_density_diffrn  2.017
_refine_ls_R_factor_obs   .045
_refine_ls_wR_factor_obs   .054
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
 I1  .55589(2)  .51236(3)  .10261(2)  .06004(9) Uani ?
 I2  .82170(3)  .70549(3)  .12791(2)  .07890(10)
  Uani ?
 O1  .7524(2)  .5040(3)  .1722(2)  .0538(8) Uani ?
 O2  .7005(2)  .5272(3)  .5003(2)  .0507(9) Uani ?
 C1  .5643(2)  .4898(3)  .2329(2)  .0339(9) Uani ?
 C2  .4855(3)  .4672(3)  .2734(3)  .0430(10)
 Uani ?
 C3  .4851(3)  .4549(4)  .3599(3)  .0460(10)
 Uani ?
 C4  .5634(3)  .4650(3)  .4064(2)  .0390(10)
 Uani ?
 C5  .8260(3)  .6481(3)  .4291(2)  .0440(10)
 Uani ?
 C6  .8722(3)  .7198(3)  .3935(3)  .0520(10)
 Uani ?
 C7  .8726(3)  .7330(3)  .3066(3)  .0510(10)
 Uani ?
 C8  .8267(3)  .6727(3)  .2557(3)  .0410(10)
 Uani ?
 C9  .7266(2)  .5321(3)  .2397(2)  .0330(9) Uani ?
 C10  .7253(2)  .5076(3)  .4156(2)  .0342(9) Uani ?
 C11  .7779(2)  .5880(3)  .3784(2)  .0313(8) Uani ?
 C12  .7792(2)  .5985(3)  .2900(2)  .0316(9) Uani ?
 C13  .6419(2)  .5031(3)  .2781(2)  .0267(8) Uani ?
 C14  .6395(2)  .4919(3)  .3659(2)  .0299(8) Uani ?
 C15  .7807(3)  .4227(3)  .4096(2)  .0380(10)
  Uani ?
 C16  .8272(3)  .3580(3)  .3983(3)  .0420(10)
  Uani ?
 C17  .8835(3)  .2784(4)  .3873(3)  .0580(10)
  Uani ?
 C18  .9036(4)  .2483(4)  .3094(4)  .075(2) Uani ?
 C19  .9148(4)  .2341(5)  .4664(4)  .084(2) Uani ?
 H1  .7295  .5022  .5316  .1013 Uiso calc
 H2  .4324  .4604  .2419  .0563 Uiso calc
 H3  .4316  .4394  .3879  .0601 Uiso calc
 H4  .5638  .4535  .4654  .0505 Uiso calc
 H7  .9044  .7832  .2826  .0659 Uiso calc
 H5  .8269  .6395  .4886  .0571 Uiso calc
 H6  .9043  .7610  .4287  .0679 Uiso calc
 H18a  .9407  .1958  .3024  .0973 Uiso calc
 H18b  .8808  .2795  .2614  .0973 Uiso calc
 H19a  .9542  .1851  .4538  .1088 Uiso calc
 H19b  .8655  .2104  .4966  .1088 Uiso calc
 H19c  .9445  .2788  .5000  .1088 Uiso calc
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
 I1  .0572(2)  .0881(3)  .03480(10)
  -.0012(2)  -.01690(10)
   .00420(10)
 I2  .0924(3)  .0936(3)  .0506(2)  -.0264(2)  .0069(2)  .0291(2)
 O1  .0500(10)
  .082(2)  .0300(10)
  -.010(2)  .0100(10)
   -.0160(10)
 O2  .060(2)  .072(2)  .0190(10)
  .013(2)  .0000(10)
  .0030(10)
 C1  .034(2)  .034(2)  .033(2)  .002(2)  -.0030(10) .0000(10)
 C2  .030(2)  .049(3)  .051(2)  .000(2)  -.005(2)  -.002(2)
 C3  .032(2)  .052(3)  .054(2)  -.004(2)  .015(2)  -.002(2)
 C4  .039(2)  .046(2)  .031(2)  .004(2)  .0070(10)
  .001(2)
 C5  .051(2)  .044(2)  .037(2)  .010(2)  -.012(2)  -.010(2)
 C6  .052(3)  .041(2)  .063(3)  -.004(2)  -.011(2)  -.010(2)
 C7  .047(2)  .037(2)  .069(3)  -.007(2)  -.005(2)  .002(2)
 C8  .032(2)  .047(2)  .042(2)  -.002(2)  .002(2)  .008(2)
 C9  .035(2)  .042(2)  .0220(10) .000(2)  .0010(10)
   .0010(10)
 C10  .039(2)  .042(2)  .0220(10)
   .004(2)  .0010(10)
   .0010(10)
 C11  .033(2)  .031(2)  .0300(10)
   .007(2)  -.0030(10)
 -.0010(10)
 C12  .031(2)  .034(2)  .0290(10)
   .003(2)  .0020(10)
   .0010(10)
 C13  .026(2)  .028(2)  .0250(10)
   .001(2)  -.0010(10)
 -.0020(10)
 C14  .028(2)  .032(2)  .0300(10)
   .006(2)  .0010(10)
   .0000(10)
 C15  .036(2)  .041(2)  .036(2)  -.001(2)  -.003(2)  .006(2)
 C16  .034(2)  .034(2)  .057(2)  -.001(2)  -.005(2)  .005(2)
 C17  .031(2)  .037(2)  .107(4)  -.004(2)  -.002(2)  .003(3)
 C18  .067(3)  .046(3)  .112(4)  -.005(3)  .024(3)  -.017(3)
 C19  .066(3)  .054(3)  .131(5)  .018(3)  -.034(3)  .011(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
 I1 C1 2.094(4) y
 I2 C8 2.083(4) y
 O1 C9 1.209(4) y
 O2 C10 1.423(4) y
 C1 C2 1.392(6) ?
 C1 C13 1.388(5) ?
 C2 C3 1.384(6) ?
 C3 C4 1.402(6) ?
 C4 C14 1.374(5) ?
 C5 C6 1.372(7) ?
 C5 C11 1.389(6) ?
 C6 C7 1.390(7) ?
 C7 C8 1.375(7) ?
 C8 C12 1.402(6) ?
 C9 C12 1.479(5) y
 C9 C13 1.479(5) y
 C10 C11 1.527(6) y
 C10 C14 1.534(5) y
 C10 C15 1.489(6) y
 C11 C12 1.410(5) ?
 C13 C14 1.402(5) ?
 C15 C16 1.185(6) y
 C16 C17 1.440(7) y
 C17 C18 1.345(8) y
 C17 C19 1.486(9) y
_cod_database_code 2006375