Structural codons: linearity/helicity interconversion by pyridine/pyrimidine exchange in molecular strands.
Odriozola, Ibon; Kyritsakas, Nathalie; Lehn, Jean-Marie; Chemical communications (Cambridge, England)  (2004) 62–63; doi:10.1039/b311045a

data_7102393
_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       '\p 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     >3.0\s(I)
_cod_data_source_file            b311045a.txt
_cod_data_source_block           st1257
_cod_database_code               7102393