Structure and properties of 2,2′-bipyridine-3,3′,6,6′-tetracarboxylic acid and its iron(II) and cobalt(II) complexes
Dawid, Urszula; Pruchnik, Florian P.; Starosta, Radosław; Dalton Transactions  (2009) 3348–3353; doi:10.1039/b820474h

data_7001102
_publ_section_title
;
 Structure and properties of
 2,2&#x2032;-bipyridine-3,3&#x2032;,6,6&#x2032;-tetracarboxylic acid
 and its iron(II) and cobalt(II) complexes
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3348
_journal_page_last               3353
_journal_paper_doi               10.1039/b820474h
_journal_year                    2009
_chemical_formula_sum            'C14 H8 N2 O8'
_chemical_formula_weight         332.22
_chemical_name_common            '2,2-bipyridine-3,3,6,6-tetracarboxylic acid'
_chemical_name_systematic
;
2,2-bipyridine-3,3,6,6-tetracarboxylic acid
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.316(1)
_cell_length_b                   17.611(1)
_cell_length_c                   7.964(1)
_cell_measurement_reflns_used    1530
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.50
_cell_measurement_theta_min      3.18
_cell_volume                     1306.6(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    "'SHELXTL (Bruker, 1999)'"
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device_type  'Kuma KM4CCD'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6644
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         36.50
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1396
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0388P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                1089
_reflns_number_total             1396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820474h.txt
_cod_data_source_block           un1li_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               7001102