(<i>E</i>)-<i>N</i>-{[6-Chloro-4-(4-chlorophenyl)-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl]methylene}benzene-1,2-diamine: a three-dimensional framework structure built from only two hydrogen bonds
Díaz, Yurina; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 66 (2010) o137–o140; doi:10.1107/S0108270110004026

data_2017578
_publ_section_title
;(<i>E</i>)-<i>N</i>-{[6-Chloro-4-(4-chlorophenyl)-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl]methylene}benzene-1,2-diamine:
 a three-dimensional framework structure built from only two hydrogen bonds
;
_journal_coeditor_code           SK3364
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o137
_journal_page_last               o140
_journal_paper_doi               10.1107/S0108270110004026
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H19 Cl2 N5'
_chemical_formula_moiety         'C26 H19 Cl2 N5'
_chemical_formula_sum            'C26 H19 Cl2 N5'
_chemical_formula_weight         472.36
_chemical_name_systematic
;(<i>E</i>)-<i>N</i>-{[6-Chloro-4-(4-chlorophenyl)-3-methyl-1-phenyl-1<i>H</i>-
pyrazolo[3,4-<i>b</i>]pyridin-5-yl]methylene}benzene-1,2-diamine
;
_space_group_IT_number           33
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_symmetry_space_group_name_H-M   'P n a 21'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.013(2)
_cell_length_b                   12.3487(12)
_cell_length_c                   17.666(4)
_cell_measurement_reflns_used    3777
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.86
_cell_volume                     2184.4(7)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)'
_computing_data_collection       'COLLECT (Nonius, 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  '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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         25.05
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
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_refine_diff_density_min         -0.337
_refine_ls_abs_structure_details 'Flack (1983), with 1792 pairs'
_refine_ls_abs_structure_Flack   0.12(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3777
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_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0407P)^2^+1.7541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                2630
_reflns_number_total             3777
_reflns_threshold_expression     I>2\s(I)
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