Bis(2,4'-bipyridin-1'-ium) 2,5-dicarboxybenzene-1,4-carboxylate benzene-1,2,4,5-tetracarboxylic acid
Shu-Xin Cui; Jing-Ping Zhang; Lei Wang; Yu-Long Zhao; Acta Crystallographica Section E 61 (2005) o2193–o2195; doi:10.1107/S1600536805018593

data_2206292
_publ_section_title
;
 Bis(2,4'-bipyridin-1'-ium) 2,5-dicarboxybenzene-1,4-carboxylate
 benzene-1,2,4,5-tetracarboxylic acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2193
_journal_page_last               o2195
_journal_paper_doi               10.1107/S1600536805018593
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         '2C10 H9 N2 + , C10 H4 O8 2- , C10 H6 O8'
_chemical_formula_sum            'C40 H28 N4 O16'
_chemical_formula_weight         820.66
_chemical_name_systematic
;
Bis(2,4'-bipyridin-1'-ium) 2,5-dicarboxybenzene-1,4-carboxylate
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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.739(4)
_cell_angle_beta                 81.378(4)
_cell_angle_gamma                79.820(5)
_cell_formula_units_Z            1
_cell_length_a                   8.090(2)
_cell_length_b                   9.576(2)
_cell_length_c                   11.456(3)
_cell_measurement_reflns_used    5020
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      1.8
_cell_volume                     862.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5020
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0436P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                1913
_reflns_number_total             3434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6098.cif
_cod_data_source_block           I
_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 
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_cod_database_code               2206292
_cod_database_fobs_code          2206292