An orthorhombic polymorph of pyrazino[2,3-<i>f</i>][1,10]phenanthroline-2,3-dicarbonitrile
Yang, Wei; Qiu, Qi-Ming; Zhou, Li-Li; Jin, Qiong-Hua; Zhang, Cun-Lin; Acta Crystallographica Section E 67 (2011) o3250–o3251; doi:10.1107/S1600536811047039

data_2233054
_publ_section_title
;
 An orthorhombic polymorph of
 pyrazino[2,3-<i>f</i>][1,10]phenanthroline-2,3-dicarbonitrile
;
_journal_coeditor_code           ZQ2127
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3250
_journal_page_last               o3251
_journal_paper_doi               10.1107/S1600536811047039
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H6 N6'
_chemical_formula_moiety         'C16 H6 N6'
_chemical_formula_sum            'C16 H6 N6'
_chemical_formula_weight         282.27
_chemical_name_common
;
1,4,8,9-tetraazatriphenylene-2,3-dicarbonitrile
;
_chemical_name_systematic
;
pyrazino[2,3-<i>f</i>][1,10]phenanthroline-2,3-dicarbonitrile
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1055(13)
_cell_length_b                   16.3331(14)
_cell_length_c                   5.2694(4)
_cell_measurement_reflns_used    1184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      2.888
_cell_volume                     1214.00(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics
;SHELXTL (Sheldrick, 2008) and
<i>ORTEPIII</i> (Burnett & Johnson, 1996)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4543
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.3018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                759
_reflns_number_total             1113
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2127.cif
_cod_data_source_block           I
_cod_database_code               2233054
_cod_database_fobs_code          2233054