Disappearance of inter- and intramolecular stacking due to one-atom addition in `propylene-linker' in a pyrazolo[3,4-<i>d</i>]pyrimidine-based flexible molecule
Avasthi, Kamlakar; Farooq, Sheikh M.; Sharon, Ashoke; Maulik, Prakas R.; Acta Crystallographica Section E 58 (2002) o940–o941; doi:10.1107/S1600536802013211

data_2201385
_publ_section_title
;
 Disappearance of inter- and intramolecular stacking due to one-atom
 addition in `propylene-linker' in a
 pyrazolo[3,4-<i>d</i>]pyrimidine-based flexible molecule
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o940
_journal_page_last               o941
_journal_paper_doi               10.1107/S1600536802013211
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C18 H22 N8 O2 S2'
_chemical_formula_moiety         'C18 H22 N8 O2 S2'
_chemical_formula_sum            'C18 H22 N8 O2 S2'
_chemical_formula_weight         446.56
_chemical_melting_point          222
_chemical_name_common            Pyrazolo[3,4-d]pyrimidine
_chemical_name_systematic
;1,1'-(butane-1,4-diyl)bis(5-methyl-6-methylthio-4,5-dihydro-1H-pyrazolo[3,4-d]
pyrimidin-4-one
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                71.430(10)
_cell_angle_beta                 72.430(10)
_cell_angle_gamma                71.360(10)
_cell_formula_units_Z            1
_cell_length_a                   7.4330(10)
_cell_length_b                   8.1170(10)
_cell_length_c                   9.6460(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.88
_cell_measurement_theta_min      4.86
_cell_volume                     509.61(11)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-NT
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  SHELXTL-NT
_computing_structure_solution    'SHELXTL-NT (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \q-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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2453
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             234
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.1328P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                1699
_reflns_number_total             1966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6146.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        509.60(10)
_cod_database_code               2201385
_cod_database_fobs_code          2201385