4,4'-Bipyridine-3,3'-dicarboxylic acid dihydrate
Bond, Andrew D.; Feeder, Neil; Redman, James E.; Sanders, Jeremy K. M.; Acta Crystallographica Section E 57 (2001) o869–o871; doi:10.1107/S1600536801013939

data_2200404
_publ_section_title
;
 4,4'-Bipyridine-3,3'-dicarboxylic acid dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o869
_journal_page_last               o871
_journal_paper_doi               10.1107/S1600536801013939
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C12 H8 N2 O4, 2H2 O'
_chemical_formula_moiety         'C12 H8 N2 O4, 2H2 O'
_chemical_formula_sum            'C12 H12 N2 O6'
_chemical_formula_weight         280.24
_chemical_name_systematic
;
4,4'-Bipyridine-2,2'-dicarboxylic acid dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5200(10)
_cell_length_b                   15.970(2)
_cell_length_c                   9.6700(10)
_cell_measurement_reflns_used    3856
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.55
_cell_volume                     1230.2(3)
_computing_cell_refinement       'R-AXIS PROCESS'
_computing_data_collection
'R-AXIS PROCESS (Molecular Structure Corporation, 1997)'
_computing_data_reduction        'R-AXIS PROCESS'
_computing_molecular_graphics    'XP (Sheldrick, 1993)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full .957
_diffrn_measured_fraction_theta_max .957
_diffrn_measurement_device_type  'Rigaku R-AXIS IIc'
_diffrn_measurement_method       'thin-slice \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0427
_diffrn_reflns_av_sigmaI/netI    .1353
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3856
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .222
_refine_diff_density_min         -.303
_refine_ls_extinction_coef       .037(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2126
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      .940
_refine_ls_R_factor_all          .1032
_refine_ls_R_factor_gt           .0548
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0246P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1082
_reflns_number_gt                1270
_reflns_number_total             2126
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6080.cif
_cod_data_source_block           I
_cod_original_cell_volume        1230.2(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200404
_cod_database_fobs_code          2200404