#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012936.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_2012936
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o582
_journal_page_last  o584
_publ_section_title
;
3,6-Bis(dimethylamino)-10-(10-iododecyl)acridinium iodide
;
loop_
_publ_author_name
  'Puliti, Raffaella'
  'Mattia, Carlo Andrea'
  'Mazzarella, Lelio'
_chemical_formula_moiety  'C27 H39 I N3 + , I -'
_chemical_formula_sum  'C27 H39 I2 N3'
_chemical_formula_weight  659.41
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.1338(9)
_cell_length_b  11.996(3)
_cell_length_c  13.421(2)
_cell_angle_alpha  67.496(17)
_cell_angle_beta  76.903(11)
_cell_angle_gamma  67.574(11)
_cell_volume  1387.0(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.579
_diffrn_ambient_temperature  293
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
  I1 0.16063(5) 0.25528(5) 0.48044(5) 0.0914(2) Uani d . 1 . . I
  I2 1.61085(12) 0.01425(8) 0.10554(8) 0.1628(4) Uani d . 1 . . I
  C1 0.2804(7) 0.5963(8) 0.3857(6) 0.083(2) Uani d . 1 . . C
  H1 0.2037 0.5657 0.3902 0.083 Uiso calc R 1 . . H
  C2 0.2501(7) 0.7067(8) 0.4071(5) 0.0766(18) Uani d . 1 . . C
  H2 0.1526 0.7524 0.4262 0.077 Uiso calc R 1 . . H
  C3 0.3586(6) 0.7537(6) 0.4016(5) 0.0632(14) Uani d . 1 . . C
  C4 0.5031(6) 0.6851(6) 0.3760(5) 0.0659(15) Uani d . 1 . . C
  H4 0.5787 0.7159 0.3738 0.066 Uiso calc R 1 . . H
  C5 0.8477(8) 0.3202(6) 0.2745(5) 0.0715(16) Uani d . 1 . . C
  H5 0.9250 0.3495 0.2711 0.071 Uiso calc R 1 . . H
  C6 0.8771(9) 0.2121(7) 0.2470(6) 0.0783(18) Uani d . 1 . . C
  C7 0.7632(10) 0.1652(8) 0.2559(6) 0.089(2) Uani d . 1 . . C
  H7 0.7822 0.0870 0.2428 0.089 Uiso calc R 1 . . H
  C8 0.6279(10) 0.2338(8) 0.2833(6) 0.094(2) Uani d . 1 . . C
  H8 0.5514 0.2038 0.2860 0.094 Uiso calc R 1 . . H
  C9 0.4538(8) 0.4158(8) 0.3366(5) 0.0783(19) Uani d . 1 . . C
  H9 0.3773 0.3845 0.3422 0.078 Uiso calc R 1 . . H
  N10 0.6749(5) 0.4977(5) 0.3326(4) 0.0630(12) Uani d . 1 . . N
  C11 0.5352(6) 0.5704(6) 0.3538(4) 0.0606(14) Uani d . 1 . . C
  C12 0.5924(8) 0.3472(7) 0.3082(5) 0.0752(17) Uani d . 1 . . C
  C13 0.4223(7) 0.5266(7) 0.3569(5) 0.0663(15) Uani d . 1 . . C
  C14 0.7065(7) 0.3881(6) 0.3073(5) 0.0665(15) Uani d . 1 . . C
  N15 0.3279(6) 0.8605(6) 0.4237(5) 0.0789(15) Uani d . 1 . . N
  N16 1.0093(8) 0.1457(6) 0.2185(5) 0.0926(19) Uani d . 1 . . N
  C17 0.1815(7) 0.9278(7) 0.4604(6) 0.087(2) Uani d . 1 . . C
  H17A 0.1496 0.8708 0.5307 0.087 Uiso calc R 1 . . H
  H17B 0.1154 0.9519 0.4049 0.087 Uiso calc R 1 . . H
  H17C 0.1798 1.0067 0.4706 0.087 Uiso calc R 1 . . H
  C18 0.4383(8) 0.9107(7) 0.4232(7) 0.090(2) Uani d . 1 . . C
  H18A 0.4604 0.9649 0.3479 0.090 Uiso calc R 1 . . H
  H18B 0.5271 0.8382 0.4493 0.090 Uiso calc R 1 . . H
  H18C 0.4033 0.9635 0.4722 0.090 Uiso calc R 1 . . H
  C19 1.0463(12) 0.0340(9) 0.1866(9) 0.131(4) Uani d . 1 . . C
  H19A 1.0059 0.0594 0.1167 0.131 Uiso calc R 1 . . H
  H19B 1.0056 -0.0301 0.2440 0.131 Uiso calc R 1 . . H
  H19C 1.1531 -0.0043 0.1771 0.131 Uiso calc R 1 . . H
  C20 1.1273(10) 0.1942(9) 0.2009(8) 0.109(3) Uani d . 1 . . C
  H20A 1.1195 0.2285 0.2600 0.109 Uiso calc R 1 . . H
  H20B 1.1228 0.2641 0.1294 0.109 Uiso calc R 1 . . H
  H20C 1.2205 0.1235 0.2012 0.109 Uiso calc R 1 . . H
  C21 0.7964(6) 0.5331(6) 0.3400(5) 0.0660(15) Uani d . 1 . . C
  H21A 0.8783 0.4534 0.3672 0.066 Uiso calc R 1 . . H
  H21B 0.7668 0.5791 0.3939 0.066 Uiso calc R 1 . . H
  C22 0.8467(7) 0.6166(7) 0.2330(6) 0.0770(17) Uani d . 1 . . C
  H22A 0.7670 0.6986 0.2070 0.077 Uiso calc R 1 . . H
  H22B 0.8735 0.5726 0.1778 0.077 Uiso calc R 1 . . H
  C23 0.9760(8) 0.6450(9) 0.2450(7) 0.094(2) Uani d . 1 . . C
  H23A 0.9456 0.6947 0.2962 0.094 Uiso calc R 1 . . H
  H23B 1.0507 0.5621 0.2784 0.094 Uiso calc R 1 . . H
  C24 1.0435(10) 0.7187(9) 0.1403(8) 0.110(3) Uani d . 1 . . C
  H24A 1.1207 0.7394 0.1575 0.110 Uiso calc R 1 . . H
  H24B 0.9690 0.8012 0.1060 0.110 Uiso calc R 1 . . H
  C25 1.1079(9) 0.6461(9) 0.0591(7) 0.104(3) Uani d . 1 . . C
  H25A 1.0298 0.6265 0.0421 0.104 Uiso calc R 1 . . H
  H25B 1.1419 0.7041 -0.0096 0.104 Uiso calc R 1 . . H
  C26 1.2307(10) 0.5230(9) 0.0937(7) 0.102(3) Uani d . 1 . . C
  H26A 1.1964 0.4609 0.1587 0.102 Uiso calc R 1 . . H
  H26B 1.3079 0.5401 0.1148 0.102 Uiso calc R 1 . . H
  C27 1.2932(10) 0.4636(9) 0.0029(7) 0.103(3) Uani d . 1 . . C
  H27A 1.3239 0.5270 -0.0632 0.103 Uiso calc R 1 . . H
  H27B 1.2172 0.4430 -0.0160 0.103 Uiso calc R 1 . . H
  C28 1.4228(11) 0.3408(10) 0.0370(8) 0.114(3) Uani d . 1 . . C
  H28A 1.5039 0.3623 0.0471 0.114 Uiso calc R 1 . . H
  H28B 1.3959 0.2806 0.1073 0.114 Uiso calc R 1 . . H
  C29 1.4687(14) 0.2787(10) -0.0487(8) 0.132(4) Uani d . 1 . . C
  H29A 1.4766 0.3450 -0.1209 0.132 Uiso calc R 1 . . H
  H29B 1.3927 0.2450 -0.0494 0.132 Uiso calc R 1 . . H
  C30 1.6090(13) 0.1714(12) -0.0337(10) 0.150(4) Uani d . 1 . . C
  H30A 1.6844 0.2053 -0.0320 0.150 Uiso calc R 1 . . H
  H30B 1.6360 0.1420 -0.0981 0.150 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
  I1 0.0550(3) 0.0944(4) 0.1362(5) -0.0202(2) -0.0048(2) -0.0565(3)
  I2 0.1966(9) 0.1093(5) 0.1913(9) -0.0203(5) -0.0750(7) -0.0567(6)
  C1 0.063(4) 0.108(6) 0.083(5) -0.036(4) -0.015(3) -0.025(4)
  C2 0.048(3) 0.107(5) 0.067(4) -0.022(3) -0.010(3) -0.022(4)
  C3 0.051(3) 0.069(4) 0.061(4) -0.016(3) -0.012(3) -0.013(3)
  C4 0.056(3) 0.066(4) 0.067(4) -0.014(3) -0.012(3) -0.016(3)
  C5 0.081(4) 0.066(4) 0.059(4) -0.022(3) -0.019(3) -0.007(3)
  C6 0.096(5) 0.071(4) 0.068(4) -0.023(4) -0.018(4) -0.022(3)
  C7 0.114(6) 0.079(5) 0.078(5) -0.025(4) -0.012(4) -0.035(4)
  C8 0.127(7) 0.101(6) 0.083(5) -0.062(5) -0.017(5) -0.034(4)
  C9 0.077(4) 0.109(5) 0.059(4) -0.049(4) -0.016(3) -0.014(4)
  N10 0.060(3) 0.066(3) 0.061(3) -0.022(2) -0.003(2) -0.018(2)
  C11 0.053(3) 0.070(4) 0.050(3) -0.020(3) -0.005(2) -0.010(3)
  C12 0.085(5) 0.086(5) 0.057(4) -0.042(4) -0.013(3) -0.009(3)
  C13 0.062(3) 0.083(4) 0.056(3) -0.030(3) -0.010(3) -0.017(3)
  C14 0.077(4) 0.076(4) 0.052(3) -0.031(3) -0.007(3) -0.020(3)
  N15 0.052(3) 0.082(4) 0.088(4) -0.011(3) -0.007(3) -0.024(3)
  N16 0.106(5) 0.076(4) 0.089(4) -0.009(4) -0.015(4) -0.038(3)
  C17 0.070(4) 0.086(5) 0.090(5) -0.006(4) 0.000(4) -0.035(4)
  C18 0.072(4) 0.074(4) 0.120(6) -0.011(4) -0.003(4) -0.045(4)
  C19 0.134(8) 0.103(7) 0.159(10) -0.006(6) -0.037(7) -0.068(7)
  C20 0.104(6) 0.097(6) 0.116(7) -0.018(5) 0.014(5) -0.052(5)
  C21 0.053(3) 0.069(4) 0.071(4) -0.016(3) -0.011(3) -0.019(3)
  C22 0.059(4) 0.083(4) 0.081(4) -0.020(3) -0.006(3) -0.022(4)
  C23 0.079(5) 0.125(7) 0.103(6) -0.054(5) 0.007(4) -0.053(5)
  C24 0.106(6) 0.118(7) 0.117(7) -0.054(6) 0.007(5) -0.043(6)
  C25 0.083(5) 0.127(7) 0.093(6) -0.036(5) 0.003(4) -0.031(5)
  C26 0.117(7) 0.117(7) 0.097(6) -0.065(6) 0.005(5) -0.043(5)
  C27 0.096(6) 0.114(7) 0.092(6) -0.045(5) 0.003(5) -0.021(5)
  C28 0.103(6) 0.136(8) 0.096(6) -0.046(6) 0.002(5) -0.032(6)
  C29 0.195(12) 0.107(7) 0.109(7) -0.062(8) 0.001(7) -0.047(6)
  C30 0.123(9) 0.159(11) 0.157(11) -0.019(8) 0.012(8) -0.082(9)
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
  I2 C30 . 2.083(13) ?
  C1 C2 . 1.368(10) ?
  C1 C13 . 1.412(10) ?
  C1 H1 . 0.9600 ?
  C2 C3 . 1.392(9) ?
  C2 H2 . 0.9600 ?
  C3 N15 . 1.331(8) ?
  C3 C4 . 1.417(8) ?
  C4 C11 . 1.421(9) ?
  C4 H4 . 0.9600 ?
  C5 C6 . 1.389(9) ?
  C5 C14 . 1.416(9) ?
  C5 H5 . 0.9600 ?
  C6 N16 . 1.327(10) ?
  C6 C7 . 1.429(11) ?
  C7 C8 . 1.355(11) ?
  C7 H7 . 0.9600 ?
  C8 C12 . 1.419(10) ?
  C8 H8 . 0.9600 ?
  C9 C13 . 1.363(10) ?
  C9 C12 . 1.382(10) ?
  C9 H9 . 0.9600 ?
  N10 C11 . 1.382(7) ?
  N10 C14 . 1.385(8) ?
  N10 C21 . 1.481(7) ?
  C11 C13 . 1.416(8) ?
  C12 C14 . 1.415(9) ?
  N15 C18 . 1.458(9) ?
  N15 C17 . 1.468(8) ?
  N16 C19 . 1.450(10) ?
  N16 C20 . 1.457(11) ?
  C17 H17A . 1.0000 ?
  C17 H17B . 1.0000 ?
  C17 H17C . 1.0000 ?
  C18 H18A . 1.0000 ?
  C18 H18B . 1.0000 ?
  C18 H18C . 1.0000 ?
  C19 H19A . 1.0000 ?
  C19 H19B . 1.0000 ?
  C19 H19C . 1.0000 ?
  C20 H20A . 1.0000 ?
  C20 H20B . 1.0000 ?
  C20 H20C . 1.0000 ?
  C21 C22 . 1.511(9) ?
  C21 H21A . 1.0000 ?
  C21 H21B . 1.0000 ?
  C22 C23 . 1.528(9) ?
  C22 H22A . 1.0000 ?
  C22 H22B . 1.0000 ?
  C23 C24 . 1.516(11) ?
  C23 H23A . 1.0000 ?
  C23 H23B . 1.0000 ?
  C24 C25 . 1.531(12) ?
  C24 H24A . 1.0000 ?
  C24 H24B . 1.0000 ?
  C25 C26 . 1.510(12) ?
  C25 H25A . 1.0000 ?
  C25 H25B . 1.0000 ?
  C26 C27 . 1.538(12) ?
  C26 H26A . 1.0000 ?
  C26 H26B . 1.0000 ?
  C27 C28 . 1.544(13) ?
  C27 H27A . 1.0000 ?
  C27 H27B . 1.0000 ?
  C28 C29 . 1.497(13) ?
  C28 H28A . 1.0000 ?
  C28 H28B . 1.0000 ?
  C29 C30 . 1.501(15) ?
  C29 H29A . 1.0000 ?
  C29 H29B . 1.0000 ?
  C30 H30A . 1.0000 ?
  C30 H30B . 1.0000 ?
_cod_database_code 2012936