2,3-Bis(2-pyridinio)-5,8-dimethoxyquinoxaline dinitrate
He Liu; Miao Du; Ya-Mei Guo; Xian-He Bu; Acta Crystallographica Section E 57 (2001) o372–o374; doi:10.1107/S1600536801004834

data_2200253
_publ_section_title
;
 2,3-Bis(2-pyridinio)-5,8-dimethoxyquinoxaline dinitrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o372
_journal_page_last               o374
_journal_paper_doi               10.1107/S1600536801004834
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C20 H18 N4 O2 2+, 2N O3 1-'
_chemical_formula_moiety         'C20 H18 N4 O2 2+, 2N O3 1-'
_chemical_formula_sum            'C20 H18 N6 O8'
_chemical_formula_weight         470.40
_chemical_name_systematic
;
2,3-bis(2-pyridinio)-5,8-dimethoxyquinoxaline dinitrate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.344(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1380(13)
_cell_length_b                   7.2682(6)
_cell_length_c                   18.0257(15)
_cell_measurement_reflns_used    7963
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.3
_cell_volume                     2048.4(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .040
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8042
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    .121
_exptl_absorpt_correction_T_max  .982
_exptl_absorpt_correction_T_min  .965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[SAINT (Bruker, 1998) and SADABS (Sheldrick, 1997)]'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .29
_refine_diff_density_min         -.17
_refine_ls_extinction_coef       .0151(12)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .97
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3569
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .010
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0555P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .110
_reflns_number_gt                2323
_reflns_number_total             3569
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6015.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200253
_cod_database_fobs_code          2200253