Two isomorphous cobalt(II) complexes: poly[[diaqua-μ-2,5-dicarboxybenzene-1,4-dicarboxylato-μ-1,2-di-4-pyridylethene-cobalt(II)] 1,2-di-4-pyridylethene solvate] and the 1,2-di-4-pyridylethane analogue
Atria, Ana María; Corsini, Gino; Talamilla, Arlyn; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 65 (2009) m24–m27; doi:10.1107/S0108270108041541

data_2016919
_publ_section_title
;Two isomorphous cobalt(II) complexes:
 poly[[diaqua-\m-2,5-dicarboxybenzene-1,4-dicarboxylato-\m-1,2-di-4-pyridylethene-cobalt(II)]
 1,2-di-4-pyridylethene solvate] and the 1,2-di-4-pyridylethane analogue
;
_journal_coeditor_code           FG3070
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m24
_journal_page_last               m27
_journal_paper_doi               10.1107/S0108270108041541
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co (C10 H4 O8) (C12 H10 N2) (H2 O)2] , C12 H10 N2'
_chemical_formula_moiety         'C22 H16 Co N2 O10, C12 H12 N2)'
_chemical_formula_sum            'C34 H28 Co N4 O10'
_chemical_formula_weight         711.53
_chemical_name_systematic
;
poly[[diaqua-\m-2,5-dicarboxybenzene-1,4-dicarboxylato-
\m-1,2-di-4-pyridylethene-cobalt(II)] 1,2-di-4-pyridylethene solvate]
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                93.1051(14)
_cell_angle_beta                 113.8441(13)
_cell_angle_gamma                106.2234(14)
_cell_formula_units_Z            1
_cell_length_a                   9.0283(2)
_cell_length_b                   9.6152(2)
_cell_length_c                   10.1064(3)
_cell_measurement_reflns_used    6054
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.22
_cell_volume                     756.41(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12370
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             367
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0432P)^2^+0.4048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                3132
_reflns_number_total             3331
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3070.cif
_cod_data_source_block           I
_cod_database_code               2016919
_cod_database_fobs_code          2016919