1-(4-Amino-6-methyl[1,3]oxazolo[5,4-<i>d</i>]pyrimidin-2-yl)-1-deoxy-<small>D</small>-ribose 5-Benzoate Dihydrate
Freeman, F.; Scheuerman, R. A.; Ziller, J. W.; Acta Crystallographica Section C 52 (1996) 2006–2008; doi:10.1107/S0108270196001242

data_2005236
_publ_section_title
;1-(4-Amino-6-methyl[1,3]oxazolo[5,4-<i>d</i>]pyrimidin-2-yl)-1-deoxy-<small>D</small>-ribose
 5-Benzoate Dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2006
_journal_page_last               2008
_journal_paper_doi               10.1107/S0108270196001242
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C18 H18 N4 O6 , 2H2 O'
_chemical_formula_moiety         'C18 H18 N4 O6 , 2H2 O'
_chemical_formula_sum            'C18 H22 N4 O8'
_chemical_formula_weight         422.4
_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                 90.748(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1551(7)
_cell_length_b                   13.528(1)
_cell_length_c                   9.9826(9)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    183
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13
_cell_volume                     966.18(15)
_computing_data_collection       'Churchill, Lashewyck & Rotella (1977)'
_computing_data_reduction        'UCLA (Strouse, 1981)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1988)'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2508
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.95
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2218
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          2218
_reflns_number_total             2273
_reflns_observed_criterion       F>2.0\s(F)
_cod_data_source_file            cr1202.cif
_cod_data_source_block           cr1202a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-23

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s^2^(F) + 0.0005F^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) +
0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        966.2(2)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_database_code               2005236