A deoxyuridine derivative
Bolte, M.; Acta Crystallographica Section C 50 (1994) 2045–2047; doi:10.1107/S0108270194005470

data_2010340
_publ_section_title
;
 A deoxyuridine derivative
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2045
_journal_page_last               2047
_journal_paper_doi               10.1107/S0108270194005470
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C19 H23 N3 O6,C1 H1 Cl3'
_chemical_formula_sum            'C20 H24 Cl3 N3 O6'
_chemical_formula_weight         508.8
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5920(10)
_cell_length_b                   9.8310(10)
_cell_length_c                   18.0530(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      48
_cell_measurement_theta_min      28
_cell_volume                     1161.2(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6651
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_time  92
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       'Transparent block'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.28
_refine_diff_density_min         -0.67
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_method     empirical
_refine_ls_goodness_of_fit_obs   2.29
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3307
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(F) + 0.008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          3307
_reflns_number_total             3351
_reflns_observed_criterion       |F|>3\s(F)
_cod_data_source_file            se1052.cif
_cod_data_source_block           se1052_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F) + 0.008F^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) +
0.008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1161.10(10)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010340