1,2-Diazinium hydrogen chloranilate
Gotoh, Kazuma; Ishida, Hiroyuki; Acta Crystallographica Section E 64 (2008) o2095–; doi:10.1107/S1600536808031978

data_2219847
_publ_section_title
;
 1,2-Diazinium hydrogen chloranilate
;
_journal_coeditor_code           FJ2158
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2095
_journal_paper_doi               10.1107/S1600536808031978
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C4 H5 N2 + , C6 H Cl2 O4 -'
_chemical_formula_moiety         'C4 H5 N2 + , C6 H Cl2 O4 -'
_chemical_formula_sum            'C10 H6 Cl2 N2 O4'
_chemical_formula_weight         289.07
_chemical_name_systematic
;
1,2-Diazinium hydrogen chloranilate
;
_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                90.0
_cell_angle_beta                 97.5822(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   25.6849(10)
_cell_length_b                   7.0516(2)
_cell_length_c                   18.1388(6)
_cell_measurement_reflns_used    36292
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.0
_cell_volume                     3256.57(19)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'CrystalStructure (Rigaku/MSC, 2004) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPIDII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42942
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1752.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.8542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                7981
_reflns_number_total             9398
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2158.cif
_cod_data_source_block           I
_cod_original_cell_volume        3256.56(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C10 H6 Cl2 N2 O4 '
_cod_database_code               2219847
_cod_database_fobs_code          2219847