#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:08:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180125 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/23/7102393.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_7102393
loop_
_publ_author_name
'Odriozola, Ibon'
'Kyritsakas, Nathalie'
'Lehn, Jean-Marie'
_publ_section_title
;
 Structural codons: linearity/helicity interconversion by
 pyridine/pyrimidine exchange in molecular strands.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              62
_journal_page_last               63
_journal_paper_doi               10.1039/b311045a
_journal_year                    2004
_chemical_formula_moiety         'C19 H23 N9 O3 S2'
_chemical_formula_sum            'C19 H23 N9 O3 S2'
_chemical_formula_weight         489.58
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.210(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4672(3)
_cell_length_b                   29.3393(8)
_cell_length_c                   7.8434(3)
_cell_measurement_reflns_used    5616
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     2280.4(1)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
5616 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  36. mm.
Scan angle =  2.0 deg 1 scans of   50 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    8.80 Omega =    0.00 Kappa =    0.00   90 frames
Set 2 Theta =   -8.50 Kappa =   75.00 Phi   =    0.00   27 frames
Friedel pairs were averaged. Internal R = 0.04
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5616
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.981
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1426
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.116
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.108
_refine_ls_wR_factor_ref         0.068
_reflns_number_gt                1426
_reflns_number_total             3389
_reflns_threshold_expression     >3.0σ(I)
_cod_data_source_file            b311045a.txt
_cod_data_source_block           st1257
_cod_database_code               7102393
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,+y,1/2-z
-x,-y,-z
+x,-y,1/2+z
1/2+x,1/2+y,+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
C1 0.8024(4) 0.2969(1) 0.8258(5) 0.071(2) 1.000 Uani ? ? C
C2 0.8556(4) 0.24867(9) 0.8563(5) 0.057(2) 1.000 Uani ? ? C
S 0.72296(9) 0.21112(2) 0.6875(1) 0.0481(4) 1.000 Uani ? ? S
C3 0.7990(3) 0.15704(8) 0.7553(4) 0.037(1) 1.000 Uani ? ? C
N1 0.9160(2) 0.15300(7) 0.9213(3) 0.039(1) 1.000 Uani ? ? N
C4 0.9663(3) 0.11034(8) 0.9660(4) 0.040(1) 1.000 Uani ? ? C
C5 0.8976(3) 0.07298(8) 0.8502(4) 0.037(1) 1.000 Uani ? ? C
C6 0.7765(3) 0.08189(8) 0.6821(4) 0.035(1) 1.000 Uani ? ? C
N2 0.7253(2) 0.12443(7) 0.6292(3) 0.037(1) 1.000 Uani ? ? N
N3 1.0880(3) 0.10549(7) 1.1282(4) 0.046(1) 1.000 Uani ? ? N
N4 0.6943(2) 0.04840(7) 0.5466(3) 0.035(1) 1.000 Uani ? ? N
C7 0.7075(3) 0.00268(8) 0.5667(4) 0.035(1) 1.000 Uani ? ? C
O1 0.7984(2) -0.01647(6) 0.7101(3) 0.044(1) 1.000 Uani ? ? O
C8 0.5970(3) -0.02424(8) 0.3997(4) 0.032(1) 1.000 Uani ? ? C
C9 0.6005(3) -0.07110(8) 0.4062(4) 0.037(1) 1.000 Uani ? ? C
C10 0.5000 -0.0951(1) 0.2500 0.040(2) 0.500 Uani ? ? C
N5 0.5000 -0.00055(9) 0.2500 0.031(1) 0.500 Uani ? ? N
O2 0.5000 0.1128(1) 0.2500 0.069(2) 0.500 Uani ? ? O
H01 1.1165 0.1298 1.2081 0.0769 1.000 Uiso ? ? H
H02 1.1160 0.0775 1.1662 0.0769 1.000 Uiso ? ? H
H03 0.6297 0.0585 0.4439 0.0503 1.000 Uiso ? ? H
H1 0.8722 0.3167 0.9146 0.1036 1.000 Uiso calc C1 H
H2 0.7726 0.3061 0.6940 0.1036 1.000 Uiso calc C1 H
H3 0.7291 0.2982 0.8497 0.1036 1.000 Uiso calc C1 H
H4 0.8854 0.2395 0.9881 0.0864 1.000 Uiso calc C2 H
H5 0.9290 0.2473 0.8324 0.0864 1.000 Uiso calc C2 H
H6 0.9323 0.0429 0.8852 0.0533 1.000 Uiso calc C5 H
H7 0.6709 -0.0867 0.5161 0.0534 1.000 Uiso calc C9 H
H8 0.5000 -0.1274 0.2500 0.0573 0.500 Uiso calc C10 H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1
H 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1
N 0.004 0.003 International_Tables_Vol_IV_Table_2.3.1
O 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1
S 0.110 0.124 International_Tables_Vol_IV_Table_2.3.1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C1 C2 S 109.4(3) .
C2 S C3 102.8(2) .
S C3 N1 118.8(2) .
S C3 N2 113.0(2) .
N1 C3 N2 128.2(3) .
C3 N1 C4 115.4(2) .
N1 C4 C5 122.3(3) .
N1 C4 N3 116.7(3) .
C5 C4 N3 120.9(3) .
C4 C5 C6 116.3(2) .
C5 C6 N2 122.9(2) .
C5 C6 N4 124.1(2) .
N2 C6 N4 113.0(2) .
C3 N2 C6 114.8(3) .
C6 N4 C7 127.8(2) .
N4 C7 O1 124.0(3) .
N4 C7 C8 115.0(2) .
O1 C7 C8 121.0(2) .
C7 C8 C9 119.7(2) .
C7 C8 N5 117.1(2) .
C9 C8 N5 123.3(3) .
C8 C9 C10 118.7(3) .
C9 C10 C9 118.8(3) 2_655
C8 N5 C8 117.3(3) 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.512(5) .
C2 S 1.804(4) .
S C3 1.759(3) .
C3 N1 1.323(4) .
C3 N2 1.329(4) .
N1 C4 1.349(3) .
C4 C5 1.388(4) .
C4 N3 1.341(4) .
C5 C6 1.376(4) .
C6 N2 1.353(4) .
C6 N4 1.405(3) .
N4 C7 1.350(3) .
C7 O1 1.219(3) .
C7 C8 1.508(4) .
C8 C9 1.376(3) .
C8 N5 1.336(3) .
C8 N5 1.336(3) 2_655
C9 C10 1.379(3) .
C9 C10 1.379(3) 2_655
