α-Thymidine at 105 K
Görbitz, Carl Henrik; Nelson, William H.; Sagstuen, Einar; Acta Crystallographica Section E 61 (2005) o1207–o1209; doi:10.1107/S1600536805009700

data_2205708
_publ_section_title
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 \a-Thymidine at 105 K
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1207
_journal_page_last               o1209
_journal_paper_doi               10.1107/S1600536805009700
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C10 H14 N2 O5'
_chemical_formula_moiety         'C10 H14 N2 O5'
_chemical_formula_sum            'C10 H14 N2 O5'
_chemical_formula_weight         242.23
_chemical_name_common            \a-thymidine
_chemical_name_systematic
;
1-(2-Deoxy-\a-D-ribofuranosyl)-5-methyluracil
;
_space_group_IT_number           1
_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           SHELXL97
_cell_angle_alpha                107.225(14)
_cell_angle_beta                 100.203(14)
_cell_angle_gamma                98.894(14)
_cell_formula_units_Z            2
_cell_length_a                   5.838(2)
_cell_length_b                   9.883(4)
_cell_length_c                   10.576(4)
_cell_measurement_reflns_used    7621
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      40.53
_cell_measurement_theta_min      2.07
_cell_volume                     559.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method
'Sets of exposures each taken over 0.3\% \w rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10979
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         40.53
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9382
_exptl_absorpt_correction_T_min  0.8021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6311
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0624P)^2^+0.0016P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                6021
_reflns_number_total             6311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6154.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2205708
_cod_database_fobs_code          2205708