C—H···π and π–π interactions in the supramolecular structure of 3-methyl-1,4-diphenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine
Low, John N.; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Torres, Harlen; Insuasty, Braulio; Acta Crystallographica Section C 58 (2002) o298–o300; doi:10.1107/S0108270102006340

data_2012699
_publ_section_title
;
 C---H&#x00B7;&#x00B7;&#x00B7;\p and \p--\p interactions in the
 supramolecular structure of
 3-methyl-1,4-diphenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o298
_journal_page_last               o300
_journal_paper_doi               10.1107/S0108270102006340
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C19 H15 N3'
_chemical_formula_moiety         'C19 H15 N3'
_chemical_formula_sum            'C19 H15 N3'
_chemical_formula_weight         285.34
_chemical_melting_point          408
_chemical_name_systematic
;
3-methyl-1,4-diphenyl-1H-pyrazolo-(3,4-b)pyridine
;
_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                77.951(3)
_cell_angle_beta                 81.192(2)
_cell_angle_gamma                70.681(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1392(4)
_cell_length_b                   8.4351(4)
_cell_length_c                   11.3852(6)
_cell_measurement_reflns_used    3135
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.09
_cell_volume                     718.39(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2002)'
_computing_publication_material
'SHELXL97 and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9243
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.99399
_exptl_absorpt_correction_T_min  0.94445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0455P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                1682
_reflns_number_total             3135
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1203.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
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_cod_database_code               2012699
_cod_database_fobs_code          2012699