<i>N</i>^4^-Methyl-<i>N</i>^4^-(2-methylphenyl)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamine‒ethanol‒hydrazine (1/0.865/0.135): hydrogen-bonded ribbons containing four independent ring types
Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 65 (2009) o293–o295; doi:10.1107/S0108270109016333

data_2017137
_publ_section_title
;<i>N</i>^4^-Methyl-<i>N</i>^4^-(2-methylphenyl)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamine--ethanol--hydrazine
 (1/0.865/0.135): hydrogen-bonded ribbons containing four independent ring
 types
;
_journal_coeditor_code           GG3199
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o293
_journal_page_last               o295
_journal_paper_doi               10.1107/S0108270109016333
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H14 N6, 0.865C2 H6 O1, 0.135N2 H4'
_chemical_formula_moiety         'C13 H14 N6, 0.865(C2 H6 O1), 0.135(N2 H4)'
_chemical_formula_sum            'C14.73 H19.73 N6.27 O0.87'
_chemical_formula_weight         298.48
_chemical_name_systematic
;
<i>N</i>^4^-Methyl-<i>N</i>^4^-(2-methylphenyl)-1<i>H</i>-pyrazolo[3,4-
<i>d</i>]pyrimidine-4,6-diamine--ethanol--hydrazine (1/0.865/0.135)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.308(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.349(3)
_cell_length_b                   14.051(2)
_cell_length_c                   13.625(3)
_cell_measurement_reflns_used    3539
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.90
_cell_volume                     3088.7(10)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement
'OSCAIL (McArdle, 2003) and SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22447
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1271.2
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.370
_refine_ls_extinction_coef       0.0027(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3539
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+5.1446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1909
_reflns_number_gt                2074
_reflns_number_total             3539
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3199.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017137
_cod_database_fobs_code          2017137