1,3-Bis[4,6-bis(methylthio)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-1-yl]propane
Biswas, G.; Chandra, T.; Avasthi, K.; Maulik, P. R.; Acta Crystallographica Section C 51 (1995) 2453–2455; doi:10.1107/S0108270195006524

data_2004191
_publ_section_title
1,3-Bis[4,6-bis(methylthio)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-1-yl]propane
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2453
_journal_page_last               2455
_journal_paper_doi               10.1107/S0108270195006524
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H20 N8 S4'
_chemical_formula_weight         464.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELX93 (Sheldrick, 1993)'
_cell_angle_alpha                96.20(6)
_cell_angle_beta                 102.31(5)
_cell_angle_gamma                115.17(6)
_cell_formula_units_Z            2
_cell_length_a                   9.397(6)
_cell_length_b                   9.627(8)
_cell_length_c                   13.805(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1076.1(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4029
_diffrn_reflns_theta_max         24.98
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.782
_refine_ls_hydrogen_treatment    'H atoms riding on parent atoms'
_refine_ls_number_parameters     3770
_refine_ls_number_reflns         266
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~)^2^ + 10.0 + 0.45P + (0.047P)^2^ where
P = max(0.33F~o~^2^) + 0.667F~c~^2^
;
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          3364
_reflns_number_total             3776
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            vj1023.cif
_cod_data_source_block           vj1023a
_cod_original_cell_volume        1076.1(13)
_cod_database_code               2004191