Structure of a nucleoside analogue: α-(1-thyminylmethyl)-γ-butyrolactone
Das, A. K.; Mazumdar, S. K.; Das, N.; Talapatra, S. K.; Scheiner, P.; Schwalbe, C. H. W.; Acta Crystallographica Section C 49 (1993) 177–179; doi:10.1107/S0108270192008655

data_2002107
_publ_section_title
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 Structure of a nucleoside analogue:
 \a-(1-thyminylmethyl)-\g-butyrolactone
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              177
_journal_page_last               179
_journal_paper_doi               10.1107/S0108270192008655
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H12 N2 O4'
_chemical_formula_weight         224.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.20(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.356(4)
_cell_length_b                   4.663(2)
_cell_length_c                   15.366(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      8
_cell_volume                     1024.4(6)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2425
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1065
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.232
_refine_ls_goodness_of_fit_obs   2.249
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1304
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.17
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00045F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1304
_reflns_number_total             1799
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            se1006.cif
_cod_data_source_block           se1006_structure_1_of_1
_cod_depositor_comments
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  Replacing the symmetry operators with the operators for the group
  'P 1 21/n 1' from the COD operator list (should be the same as in the
  ITC vol. A).

  Now all computed and provided formulae match, and the packing looks
  good.

  Saulius Gra\<zulis
  2014-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00045F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.00045F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2002107