#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008221.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_2008221
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  446
_journal_page_last  450
_publ_section_title
;
 Bond-length alternation in rigidized merocyanines
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Lawrentz, Ulf'
  'Grahn, Walter'
  'Dix, Ina'
  'Jones*, Peter G.'
_chemical_formula_sum  'C26 H27 N3 S'
_chemical_formula_weight  413.57
_chemical_melting_point  .238E-237
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  32.972(7)
_cell_length_b  8.046(2)
_cell_length_c  19.647(4)
_cell_angle_alpha  90.00
_cell_angle_beta  122.371(15)
_cell_angle_gamma  90.00
_cell_volume  4402.0(17)
_cell_formula_units_Z  8
_cell_measurement_temperature  143(2)
_exptl_crystal_density_diffrn  1.248
_diffrn_ambient_temperature  143(2)
_refine_ls_R_factor_obs  0.0632
_refine_ls_wR_factor_obs  0.1194
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  S1 0.57120(3) 0.79659(12) 0.69976(5) 0.0295(2) Uani d U 1 . S
  N1 0.63643(9) 0.8248(4) 0.85993(16) 0.0323(7) Uani d U 1 . N
  N2 0.24998(11) 1.0341(5) 0.2777(2) 0.0490(9) Uani d U 1 . N
  N3 0.19389(11) 0.8651(5) 0.03174(19) 0.0543(10) Uani d U 1 . N
  C1 0.34989(11) 0.8539(4) 0.28396(19) 0.0265(8) Uani d U 1 . C
  H1 0.3447 0.9202 0.3187 0.032 Uiso calc R 1 . H
  C2 0.31099(11) 0.8307(4) 0.20285(19) 0.0263(8) Uani d U 1 . C
  C3 0.31895(11) 0.7271(5) 0.14825(19) 0.0344(9) Uani d U 1 . C
  H3A 0.3000 0.7735 0.0930 0.041 Uiso calc R 1 . H
  H3B 0.3072 0.6130 0.1465 0.041 Uiso calc R 1 . H
  C4 0.37149(11) 0.7198(5) 0.17507(19) 0.0336(9) Uani d U 1 . C
  H4A 0.3754 0.6363 0.1420 0.040 Uiso calc R 1 . H
  H4B 0.3812 0.8292 0.1652 0.040 Uiso calc R 1 . H
  C4A 0.40436(11) 0.6757(5) 0.26301(19) 0.0314(9) Uani d U 1 . C
  H4A1 0.3963 0.5594 0.2697 0.038 Uiso calc R 1 . H
  C5 0.54262(12) 0.6587(5) 0.4141(2) 0.0386(10) Uani d U 1 . C
  H5A 0.5490 0.7721 0.4024 0.046 Uiso calc R 1 . H
  H5B 0.5511 0.5790 0.3853 0.046 Uiso calc R 1 . H
  C6 0.57443(11) 0.6272(5) 0.50356(19) 0.0338(9) Uani d U 1 . C
  H6A 0.5751 0.5064 0.5137 0.041 Uiso calc R 1 . H
  H6B 0.6076 0.6625 0.5224 0.041 Uiso calc R 1 . H
  C7 0.55781(11) 0.7178(4) 0.55126(19) 0.0271(8) Uani d U 1 . C
  C8 0.51220(10) 0.7759(4) 0.51336(19) 0.0259(8) Uani d U 1 . C
  H8 0.5034 0.8391 0.5443 0.031 Uiso calc R 1 . H
  C8A 0.47654(11) 0.7495(4) 0.43073(19) 0.0279(8) Uani d U 1 . C
  C9 0.43153(11) 0.8127(4) 0.39575(18) 0.0277(8) Uani d U 1 . C
  H9 0.4245 0.8798 0.4279 0.033 Uiso calc R 1 . H
  C9A 0.39424(11) 0.7854(4) 0.31418(18) 0.0241(7) Uani d U 1 . C
  C10 0.45715(11) 0.6775(5) 0.29285(19) 0.0332(9) Uani d U 1 . C
  H10A 0.4654 0.7877 0.2812 0.040 Uiso calc R 1 . H
  H10B 0.4632 0.5934 0.2626 0.040 Uiso calc R 1 . H
  C10A 0.48980(11) 0.6424(5) 0.38222(19) 0.0315(8) Uani d U 1 . C
  H10C 0.4841 0.5243 0.3908 0.038 Uiso calc R 1 . H
  C11 0.26679(11) 0.8967(4) 0.17698(19) 0.0277(8) Uani d U 1 . C
  C12 0.25721(12) 0.9763(5) 0.2322(2) 0.0357(9) Uani d U 1 . C
  C13 0.22658(12) 0.8774(5) 0.0962(2) 0.0358(9) Uani d U 1 . C
  C2' 0.62857(11) 0.7804(4) 0.78598(19) 0.0278(8) Uani d U 1 . C
  C3' 0.66062(11) 0.7279(4) 0.76650(19) 0.0293(8) Uani d U 1 . C
  H3' 0.6938 0.7104 0.8052 0.035 Uiso calc R 1 . H
  C4' 0.63942(11) 0.7027(5) 0.68336(19) 0.0293(8) Uani d U 1 . C
  H4' 0.6571 0.6657 0.6608 0.035 Uiso calc R 1 . H
  C5' 0.59120(11) 0.7358(4) 0.63752(19) 0.0281(8) Uani d U 1 . C
  C1" 0.68397(12) 0.7928(6) 0.9295(2) 0.0455(10) Uani d U 1 . C
  H1"1 0.7084 0.8285 0.9179 0.055 Uiso calc R 1 . H
  H1"2 0.6880 0.6720 0.9408 0.055 Uiso calc R 1 . H
  C2" 0.69177(15) 0.8849(7) 1.0029(2) 0.0632(14) Uani d U 1 . C
  H2"1 0.7233 0.8531 1.0505 0.076 Uiso calc R 1 . H
  H2"2 0.6923 1.0059 0.9944 0.076 Uiso calc R 1 . H
  C3" 0.65306(15) 0.8472(7) 1.0194(2) 0.0682(15) Uani d U 1 . C
  H3"1 0.6545 0.7285 1.0337 0.082 Uiso calc R 1 . H
  H3"2 0.6581 0.9150 1.0653 0.082 Uiso calc R 1 . H
  C4" 0.60495(16) 0.8859(8) 0.9459(2) 0.0716(16) Uani d U 1 . C
  H4"1 0.6025 1.0069 0.9351 0.086 Uiso calc R 1 . H
  H4"2 0.5794 0.8549 0.9556 0.086 Uiso calc R 1 . H
  C5" 0.59762(14) 0.7927(6) 0.8735(2) 0.0556(12) Uani d U 1 . C
  H5"1 0.5960 0.6721 0.8817 0.067 Uiso calc R 1 . H
  H5"2 0.5667 0.8266 0.8251 0.067 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
  S1 0.0238(4) 0.0346(6) 0.0278(4) 0.0016(4) 0.0123(4) -0.0004(4)
  N1 0.0295(15) 0.038(2) 0.0263(15) 0.0044(14) 0.0128(13) 0.0011(14)
  N2 0.0353(19) 0.062(3) 0.047(2) 0.0008(17) 0.0208(17) -0.0167(19)
  N3 0.0333(18) 0.084(3) 0.0336(19) 0.0102(19) 0.0099(16) -0.0030(19)
  C1 0.0278(17) 0.030(2) 0.0255(17) -0.0006(15) 0.0166(15) -0.0039(16)
  C2 0.0256(16) 0.027(2) 0.0255(17) -0.0052(15) 0.0132(14) -0.0001(16)
  C3 0.0259(17) 0.047(3) 0.0235(17) 0.0008(17) 0.0089(15) -0.0059(18)
  C4 0.0334(18) 0.043(2) 0.0253(17) 0.0026(18) 0.0164(16) -0.0033(18)
  C4A 0.0276(17) 0.039(2) 0.0255(17) 0.0037(16) 0.0129(15) -0.0029(17)
  C5 0.0284(18) 0.056(3) 0.0323(19) 0.0040(18) 0.0171(16) -0.0023(19)
  C6 0.0258(18) 0.043(2) 0.0292(18) 0.0040(17) 0.0128(16) -0.0010(18)
  C7 0.0270(16) 0.025(2) 0.0270(16) -0.0019(16) 0.0133(14) 0.0021(17)
  C8 0.0256(17) 0.027(2) 0.0263(17) 0.0011(15) 0.0146(15) -0.0017(16)
  C8A 0.0272(16) 0.030(2) 0.0260(16) -0.0024(15) 0.0136(14) 0.0002(16)
  C9 0.0307(17) 0.033(2) 0.0235(16) 0.0064(16) 0.0170(15) 0.0014(16)
  C9A 0.0251(16) 0.0222(19) 0.0263(17) -0.0031(15) 0.0146(14) 0.0006(16)
  C10 0.0312(18) 0.042(2) 0.0294(18) 0.0035(17) 0.0180(16) -0.0019(18)
  C10A 0.0267(17) 0.038(2) 0.0281(18) 0.0033(16) 0.0138(15) -0.0020(17)
  C11 0.0265(17) 0.029(2) 0.0280(18) -0.0017(15) 0.0147(15) 0.0017(16)
  C12 0.0228(18) 0.041(3) 0.035(2) -0.0010(17) 0.0101(17) -0.0039(19)
  C13 0.0305(19) 0.043(2) 0.033(2) 0.0068(18) 0.0161(17) 0.0026(19)
  C2' 0.0245(16) 0.028(2) 0.0249(16) -0.0007(16) 0.0091(14) 0.0015(16)
  C3' 0.0220(16) 0.030(2) 0.0289(17) -0.0018(15) 0.0087(15) -0.0015(17)
  C4' 0.0258(17) 0.032(2) 0.0300(17) 0.0002(16) 0.0150(15) -0.0013(17)
  C5' 0.0243(16) 0.029(2) 0.0303(17) 0.0001(15) 0.0141(14) 0.0002(16)
  C1" 0.0350(19) 0.068(3) 0.0277(19) 0.009(2) 0.0133(17) 0.001(2)
  C2" 0.049(2) 0.100(4) 0.031(2) 0.001(3) 0.016(2) -0.011(2)
  C3" 0.062(3) 0.109(5) 0.035(2) 0.016(3) 0.027(2) 0.006(3)
  C4" 0.059(3) 0.124(5) 0.040(2) 0.023(3) 0.032(2) -0.001(3)
  C5" 0.040(2) 0.091(4) 0.042(2) 0.002(2) 0.0263(19) -0.002(3)
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
  S1 C5' . 1.742(3) Y
  S1 C2' . 1.742(3) Y
  N1 C2' . 1.380(4) Y
  N1 C1" . 1.448(4) ?
  N1 C5" . 1.463(4) ?
  N2 C12 . 1.141(4) ?
  N3 C13 . 1.146(4) ?
  C1 C9A . 1.365(4) Y
  C1 C2 . 1.425(4) Y
  C2 C11 . 1.368(4) ?
  C2 C3 . 1.488(5) ?
  C3 C4 . 1.518(4) ?
  C4 C4A . 1.510(4) ?
  C4A C9A . 1.503(4) ?
  C4A C10 . 1.510(4) ?
  C5 C10A . 1.508(4) ?
  C5 C6 . 1.509(5) ?
  C6 C7 . 1.503(5) ?
  C7 C8 . 1.355(4) Y
  C7 C5' . 1.452(4) Y
  C8 C8A . 1.421(4) Y
  C8A C9 . 1.357(4) Y
  C8A C10A . 1.512(5) ?
  C9 C9A . 1.421(4) Y
  C10 C10A . 1.516(4) ?
  C11 C13 . 1.431(5) ?
  C11 C12 . 1.433(5) ?
  C2' C3' . 1.369(5) Y
  C3' C4' . 1.405(4) Y
  C4' C5' . 1.370(4) Y
  C1" C2" . 1.515(5) ?
  C2" C3" . 1.506(6) ?
  C3" C4" . 1.499(6) ?
  C4" C5" . 1.508(6) ?