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_7102395
_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         'C26.375 H31 Cl0.75 N8 O6.125'
_chemical_formula_sum            'C26.375 H31 Cl0.75 N8 O6.125'
_chemical_formula_weight         584.674
_chemical_name_systematic        ' ?'
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.0498(1)
_cell_length_b                   20.9704(3)
_cell_length_c                   11.7186(3)
_cell_measurement_reflns_used    18009
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     6155.8(2)
_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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
18009 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 ==  1.2 deg 1 scans of   90 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  115 frames
Set 2 Theta ==   -8.50 Kappa ==  -29.00 Phi   ==    0.00   77 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       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            18009
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.285
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.30(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.431
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    15
_refine_ls_number_parameters     734
_refine_ls_number_reflns         8581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.185
_refine_ls_R_factor_gt           0.087
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.230
_refine_ls_wR_factor_ref         0.111
_reflns_number_gt                8581
_reflns_number_total             18009
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b311045a.txt
_cod_data_source_block           st1408A
_cod_original_sg_symbol_Hall     ' P 2 2ab'
_cod_database_code               7102395