7-(2'-Deoxy-α-<small>D</small>-ribofuranosyl)hypoxanthine
Marfurt, J.; Stulz, E.; Trafelet, H. U.; Zingg, A.; Leumann, C.; Hazenkamp, M.; Judd, R.; Schenker, S.; Strouse, G.; Ward, T. R.; Förtsch, M.; Hauser, J.; Bürgi, H.-B.; Acta Crystallographica Section C 52 (1996) 713–716; doi:10.1107/S0108270195012662

data_2004617
_publ_section_title
;
 7-(2'-Deoxy-\a-<small>D</small>-ribofuranosyl)hypoxanthine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              713
_journal_page_last               716
_journal_paper_doi               10.1107/S0108270195012662
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C10 H12 N4 O4'
_chemical_formula_sum            'C10 H12 N4 O4'
_chemical_formula_weight         252.2
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9720(10)
_cell_length_b                   9.379(2)
_cell_length_c                   11.326(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    100
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      14.0
_cell_volume                     527.78(18)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics
'PEANUT (Hummel, Hauser & B\"urgi, 1990), SHELXTL/PC'
_computing_publication_material
'PARST (Nardelli, 1983), BONDLA (Dreissig, Doherty, Stewart & Hall, 1992)'
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2683
_diffrn_reflns_theta_max         29.0
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        -0.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.13
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'transparent, colourless'
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      1.56
_exptl_crystal_density_method    float
_exptl_crystal_description       Prism
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.2618
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2215
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0268
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^2(Fo) + 0.00053F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0357
_reflns_number_observed          2215
_reflns_number_total             2326
_reflns_observed_criterion       >4sigma(F)
_cod_data_source_file            hu1142.cif
_cod_data_source_block           lowt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^2(Fo) + 0.00053F^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^2^2(Fo) +
0.00053F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        527.8(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004617
_cod_database_fobs_code          2004617