5'-Azido-2',5'-dideoxythymidine
Schaible, H.-G.; Bats, J. W.; Engels, J. W.; Acta Crystallographica Section C 51 (1995) 2410–2412; doi:10.1107/S0108270195009310

data_2004136
_publ_section_title
;
 5'-Azido-2',5'-dideoxythymidine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2410
_journal_page_last               2412
_journal_paper_doi               10.1107/S0108270195009310
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C10 H13 N5 O4'
_chemical_formula_weight         267.25
_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           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90.61(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.381(1)
_cell_length_b                   24.265(2)
_cell_length_c                   8.988(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    130
_cell_measurement_theta_max      69
_cell_measurement_theta_min      50
_cell_volume                     1173.5(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (B. A. Frenz & Associates, 1985)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4958
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  92
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.97
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   '\y scans of 6 reflections'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.19
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.12(10)
_refine_ls_extinction_coef       0.0069(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   2.39
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     447
_refine_ls_number_reflns         4448
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F^2^)+(0.03F^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          4447
_reflns_number_total             4448
_reflns_observed_criterion       I>0\s(I)
_cod_data_source_file            jz1044.cif
_cod_data_source_block           jz1044a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F^2^)+(0.03F^2^)^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^2^)+(0.03F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1173.4(5)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004136