Hydrogen Bonding in the 2,2'-Bipyridinium Salt of 1,2,4,5-Benzenetetracarboxylic Acid (Pyromellitic Acid)
Mrvos-Sermek, D.; Popovic, Z.; Matkovic-Calogovic, D.; Acta Crystallographica Section C 52 (1996) 2538–2541; doi:10.1107/S0108270196003940

data_2005550
_publ_contact_author
;
      Dr Draginja Mrvo\<s-Sermek
      Laboratory of General and Inorganic Chemistry
      Faculty of Science, University of Zagreb
      P.O.B. 153
      Ul. kralja Zvonimira 8
      10000 Zagreb, Croatia
;
_publ_section_title
;
 Hydrogen Bonding in the 2,2'-Bipyridinium Salt of
 1,2,4,5-Benzenetetracarboxylic Acid (Pyromellitic Acid)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2538
_journal_page_last               2541
_journal_paper_doi               10.1107/S0108270196003940
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C10 H9 N2 + , 1/2C10 H4 O8 2- , 1/2C10 H6 O8'
_chemical_formula_moiety         'C20 H14 N2 O8'
_chemical_formula_structural
'(C10 H8 N2 H) 1/2(C6 H2 (COO)4 H2) 1/2(C6 H2 (COO)4 H4)'
_chemical_formula_sum            'C20 H14 N2 O8'
_chemical_formula_weight         410.33
_chemical_name_systematic
;
2,2'-Bipyridinium salt of benzene-1,2,4,5-tetracarboxylic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.09(4)
_cell_angle_beta                 87.72(3)
_cell_angle_gamma                84.06(6)
_cell_formula_units_Z            2
_cell_length_a                   7.912(4)
_cell_length_b                   10.307(5)
_cell_length_c                   11.533(9)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.83
_cell_measurement_theta_min      8.60
_cell_volume                     873.8(10)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics
'ORTEP92 (Vickovi\'c, 1994), PLUTON (Spek, 1993)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100 updated by Stoe'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8255
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_parameters     327
_refine_ls_number_reflns         5134
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.140
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         0.124
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1250
_refine_ls_wR_factor_obs         0.1032
_reflns_number_observed          3010
_reflns_number_total             5135
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1020.cif
_cod_data_source_block           BPYPMA
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0338P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0338P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        873.8(9)
_cod_database_code               2005550