Quinoxaline–chloranilic acid (1/1)
Gotoh, Kazuma; Nagoshi, Hirokazu; Ishida, Hiroyuki; Acta Crystallographica Section E 63 (2007) o4295–o4295; doi:10.1107/S1600536807049483

data_2216089
_publ_section_title
;
 Quinoxaline--chloranilic acid (1/1)
;
_journal_coeditor_code           PK2054
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4295
_journal_page_last               o4295
_journal_paper_doi               10.1107/S1600536807049483
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H6 N2, C6 H2 Cl2 O4'
_chemical_formula_moiety         'C8 H6 N2, C6 H2 Cl2 O4'
_chemical_formula_sum            'C14 H8 Cl2 N2 O4'
_chemical_formula_weight         339.13
_chemical_name_systematic
;
Quinoxaline--chloranilic acid (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.444(3)
_cell_angle_beta                 94.338(3)
_cell_angle_gamma                92.322(4)
_cell_formula_units_Z            2
_cell_length_a                   3.7963(3)
_cell_length_b                   7.7760(7)
_cell_length_c                   22.4830(14)
_cell_measurement_reflns_used    6043
_cell_measurement_temperature    95.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     659.92(9)
_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)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6457
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             344.00
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0337P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                2314
_reflns_number_total             2974
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2054.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H8 Cl2 N2 O4 '
_cod_database_code               2216089
_cod_database_fobs_code          2216089