Bis(μ-pyridine-2,5-dicarboxylato)-κ^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^5^;κ^3^<i>O</i>^5^:<i>N</i>,<i>O</i>^2^-bis[aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')cobalt(II)] dihydrate
Lush, Shie Fu; Acta Crystallographica Section E 67 (2011) m278–m279; doi:10.1107/S1600536811003059

data_2229295
_publ_section_title
;
 Bis(\m-pyridine-2,5-dicarboxylato)-\k^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^5^;\k^3^<i>O</i>^5^:<i>N</i>,<i>O</i>^2^-bis[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cobalt(II)]
 dihydrate
;
_journal_coeditor_code           XU5145
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m278
_journal_page_last               m279
_journal_paper_doi               10.1107/S1600536811003059
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Co2 (C7 H3 N O4)2 (C10 H8 N2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C34 H26 Co2 N6 O10, 2(H2 O)'
_chemical_formula_sum            'C34 H30 Co2 N6 O12'
_chemical_formula_weight         832.50
_chemical_name_systematic
;
Bis(\m-pyridine-2,5-dicarboxylato)-\
\k^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^5^;\k^3^<i>O</i>^5^:<i>N</i>,<i>O</i>^2^-
bis[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cobalt(II)] dihydrate
;
_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                98.447(3)
_cell_angle_beta                 103.283(3)
_cell_angle_gamma                91.564(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2731(11)
_cell_length_b                   9.7123(15)
_cell_length_c                   12.2887(19)
_cell_measurement_reflns_used    2565
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     834.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4799
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.576
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0875P)^2^+0.4350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                2557
_reflns_number_total             2903
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5145.cif
_cod_data_source_block           I
_cod_database_code               2229295
_cod_database_fobs_code          2229295