Bis(4-aminopyridinium) 2,5-dioxidobenzoquinone dihydrate
Cowan, John A.; Howard, Judith A. K.; Leech, Michael A.; Williams, Ian D.; Acta Crystallographica Section E 57 (2001) o563–o565; doi:10.1107/S1600536801009011

data_2200412
_publ_section_title
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 Bis(4-aminopyridinium) 2,5-dioxidobenzoquinone dihydrate
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o563
_journal_page_last               o565
_journal_paper_doi               10.1107/S1600536801009011
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '2C5 H7 N2 1+, C6 H2 O4 2-, 2H2 O'
_chemical_formula_moiety         '2C5 H7 N2 1+, C6 H2 O4 2-, 2H2 O'
_chemical_formula_sum            'C16 H20 N4 O6'
_chemical_formula_weight         364.36
_chemical_name_systematic
;
Bis(4-aminopyridinium) 2,5-dioxidobenzoquinone dihydrate
;
_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                 95.684(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.345(4)
_cell_length_b                   11.353(8)
_cell_length_c                   11.838(8)
_cell_measurement_reflns_used    980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      4.99
_cell_volume                     848.6(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Bruker SMART-CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0548
_diffrn_reflns_av_sigmaI/netI    .0404
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7323
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .111
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .05
_refine_diff_density_max         .288
_refine_diff_density_min         -.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.659
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.659
_refine_ls_R_factor_all          .0919
_refine_ls_R_factor_gt           .0680
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.05P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1482
_reflns_number_gt                1475
_reflns_number_total             1861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6075.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        848.5(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200412
_cod_database_fobs_code          2200412