Synthetic nucleic acid secondary structures containing the four stereoisomers of 1,4-bis(thymine-1-yl)butane-2,3-diol
Christensen, Mikkel S.; Bond, Andrew D.; Nielsen, Poul; Organic & Biomolecular Chemistry 6 (2008) 81–91; doi:10.1039/b713888a

data_7150808
_publ_section_title
;
 Synthetic nucleic acid secondary structures containing the four
 stereoisomers of 1,4-bis(thymine-1-yl)butane-2,3-diol
;
_journal_issue                   1
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              81
_journal_page_last               91
_journal_paper_doi               10.1039/b713888a
_journal_volume                  6
_journal_year                    2008
_chemical_formula_moiety         'C14 H18 N4 O6, 2(C2 H6 O S)'
_chemical_formula_sum            'C18 H30 N4 O8 S2'
_chemical_formula_weight         494.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.76(3)
_cell_angle_beta                 91.68(3)
_cell_angle_gamma                105.00(3)
_cell_formula_units_Z            1
_cell_length_a                   5.224(2)
_cell_length_b                   9.313(4)
_cell_length_c                   12.558(6)
_cell_measurement_reflns_used    1203
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.35
_cell_measurement_theta_min      2.68
_cell_volume                     575.6(4)
_computing_cell_refinement       'TwinSolve v.1.62 (Svensson, 2005)'
_computing_data_collection       'Local to MAXLAB'
_computing_data_reduction        'TwinSolve v.1.62'
_computing_molecular_graphics    'SHELXTL v.6.10'
_computing_publication_material  'SHELXTL v.6.10'
_computing_structure_refinement  'SHELXTL v.6.10'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type
;
 MARmosaic multi-element CCD (225x225mm) on CrystalLogic Kappa goniometer 
;
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source
;
 Beamline I911-3 at the MAX-II storage ring: MAX-Lab, Lund, Sweden
;
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7500
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1231
_diffrn_reflns_theta_full        22.02
_diffrn_reflns_theta_max         22.02
_diffrn_reflns_theta_min         4.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TwinSolve (Svensson, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             262
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.024
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.1169
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2928
_refine_ls_wR_factor_ref         0.3156
_reflns_number_gt                918
_reflns_number_total             1047
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b713888a.txt
_cod_data_source_block           14
_cod_database_code               7150808