1,3-Bis(6-methyl-2-pyridylimino)-2,3-dihydro-1<i>H</i>-isoindoline
Hao, Yao-Zong; Xu, Ying; Wei, Xue-Hong; Tong, Hong-Bo; Acta Crystallographica Section E 63 (2007) o1549–o1550; doi:10.1107/S1600536807009075

data_2212774
_publ_section_title
;
 1,3-Bis(6-methyl-2-pyridylimino)-2,3-dihydro-1<i>H</i>-isoindoline
;
_journal_coeditor_code           BI2163
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1549
_journal_page_last               o1550
_journal_paper_doi               10.1107/S1600536807009075
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H17 N5'
_chemical_formula_moiety         'C20 H17 N5'
_chemical_formula_sum            'C20 H17 N5'
_chemical_formula_weight         327.39
_chemical_name_systematic
;
1,3-Bis(6-methyl-2-pyridylimino)-2,3-dihydro-1H-isoindoline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.606(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.148(6)
_cell_length_b                   18.399(6)
_cell_length_c                   10.847(4)
_cell_measurement_reflns_used    1958
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      2.19
_cell_volume                     3400(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13510
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0537P)^2^+0.0985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                3272
_reflns_number_total             5977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2163.cif
_cod_data_source_block           I
_cod_original_cell_volume        3399(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212774
_cod_database_fobs_code          2212774