4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tripyridinium trinitrate
Shou-Rong Zhu; Wan-Dong Chen; Hong-Jian Zhao; Min Shao; Ming-Xing Li; Acta Crystallographica Section E 63 (2007) o1344–o1346; doi:10.1107/S160053680604431X

data_2212430
_publ_section_title
;
 4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tripyridinium trinitrate
;
_journal_coeditor_code           AC2048
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1344
_journal_page_last               o1346
_journal_paper_doi               10.1107/S160053680604431X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H15 N6 3+, 3N O3 -'
_chemical_formula_moiety         'C18 H15 N6 3+, 3N O3 -'
_chemical_formula_sum            'C18 H15 N9 O9'
_chemical_formula_weight         501.39
_chemical_name_systematic
;
4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tripyridinium trinitrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 109.6710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8940(12)
_cell_length_b                   21.637(3)
_cell_length_c                   9.9734(12)
_cell_measurement_reflns_used    2778
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.083
_cell_measurement_theta_min      2.378
_cell_volume                     2010.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'APEX2 (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6240
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_correction_T_min  0.9475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pale_brown
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.209
_refine_ls_extinction_coef       0.0040(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0501P)^2^+0.2046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                2078
_reflns_number_total             2300
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac2048.cif
_cod_data_source_block           I
_cod_original_cell_volume        2010.4(4)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2212430
_cod_database_fobs_code          2212430