A Stacked Pyrazolo[3,4-<i>d</i>]pyrimidine-Based Flexible Molecule
Maulik, Prakas R.; Avasthi, Kamlakar; Biswas, Goutam; Biswas, Sampa; Rawat, Diwan S.; Sarkhel, Sanjay; Chandra, Tilak; Bhakuni, D. S.; Acta Crystallographica Section C 54 (1998) 275–277; doi:10.1107/S0108270197013309

data_2007002
_publ_section_title
;
 A Stacked Pyrazolo[3,4-<i>d</i>]pyrimidine-Based Flexible Molecule
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              275
_journal_page_last               277
_journal_paper_doi               10.1107/S0108270197013309
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C17 H20 N8 O2 S2'
_chemical_formula_weight         432.53
_chemical_melting_point          220
_chemical_name_common            (pyrazolo[3,4-d]pyrimidin-1-yl)alkane
_chemical_name_systematic
' 1,3-bis(5-methyl-6-methylthio-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-1-yl)propane'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.87(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.459(4)
_cell_length_b                   9.2087(15)
_cell_length_c                   15.883(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.94
_cell_measurement_theta_min      5.08
_cell_volume                     1945.0(9)
_computing_cell_refinement       CAD-4-MACH/PC
_computing_data_collection       'CAD-4-MACH/PC (Enraf-Nonius, 1993)'
_computing_data_reduction
' NRCVAX (Gabe, Le Page, Chardland, Lee & White, 1989)'
_computing_molecular_graphics
' ORTEP (Johnson, 1965) and PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3408
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.956
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_obs          .0404
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + 20 + (0.0627P)^2^] where P = (Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1213
_refine_ls_wR_factor_obs         .0993
_reflns_number_observed          2041
_reflns_number_total             3408
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1197.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s^2^(Fo^2^) + 20 +
(0.0627P)^2^] where P = (Fo^2^ + 2Fc^2^)/3' 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^(Fo^2^) + 20 + (0.0627P)^2^] where P
= (Fo^2^ + 2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1945.1(8)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2007002