Orthorhombic form of thiopurinol: 1,5-dihydro-4<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4-thione
Singh, P.; Pedersen, L. G.; Acta Crystallographica Section C 49 (1993) 1211–1215; doi:10.1107/S0108270192013453

data_2001645
_publ_section_title
;
 Orthorhombic form of thiopurinol:
 1,5-dihydro-4<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4-thione
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1211
_journal_page_last               1215
_journal_paper_doi               10.1107/S0108270192013453
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C5 H4 N4 S1'
_chemical_formula_sum            'C5 H4 N4 S'
_chemical_formula_weight         152.19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   14.597(5)
_cell_length_b                   13.153(5)
_cell_length_c                   6.584(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     1264.1(9)
_diffrn_measurement_device       'Siemens R3m/\m'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            616
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.42
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_description       'Thin needle'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       4E-7(3)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     74
_refine_ls_number_reflns         492
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.001F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          492
_reflns_number_total             616
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            cr1037.cif
_cod_data_source_block           cr1037_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.001F~o~^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~o~)+0.001F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1264.0(10)
_cod_original_formula_sum        'C5 H4 N4 S1'
_cod_database_code               2001645