1,3,5-Tris(pyridin-3-yl)-2,4-diazapenta-1,4-diene
Quiroa-Montalván, Claudia M.; Aguirre, Gerardo; Parra-Hake, Miguel; Acta Crystallographica Section E 68 (2012) o746–; doi:10.1107/S1600536812005909

data_2233969
_publ_section_title
;
 1,3,5-Tris(pyridin-3-yl)-2,4-diazapenta-1,4-diene
;
_journal_coeditor_code           RK2325
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o746
_journal_paper_doi               10.1107/S1600536812005909
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H15 N5'
_chemical_formula_moiety         'C18 H15 N5'
_chemical_formula_sum            'C18 H15 N5'
_chemical_formula_weight         301.35
_chemical_melting_point_gt       388
_chemical_melting_point_lt       390
_chemical_name_systematic
;
1,3,5-Tris(pyridin-3-yl)-2,4-diazapenta-1,4-diene
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.690(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7174(11)
_cell_length_b                   8.0934(10)
_cell_length_c                   16.972(4)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11.59
_cell_measurement_theta_min      4.69
_cell_volume                     774.1(3)
_computing_cell_refinement       '<i>XSCANS</i>   (Siemens, 1996)'
_computing_data_collection       '<i>XSCANS</i>   (Siemens, 1996)'
_computing_data_reduction        '<i>XSCANS</i>   (Siemens, 1996)'
_computing_molecular_graphics
;
<i>ORTEP-3</i> (Farrugia, 1997) and
<i>Mercury</i>  (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  '<i>SHELXS97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w-scans
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.1383
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3235
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        11.47
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Neele
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.174
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_extinction_coef       0.019(2)
_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   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2874
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.2160
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                1159
_reflns_number_total             2874
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2325.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2233969
_cod_database_fobs_code          2233969