Tetraaquabis(isonicotinamide-κ<i>N</i>^1^)cobalt(II) bis(4-formylbenzoate) dihydrate
Hökelek, Tuncer; Yılmaz, Filiz; Tercan, Barış; Sertçelik, Mustafa; Necefoğlu, Hacali; Acta Crystallographica Section E 65 (2009) m1130–m1131; doi:10.1107/S1600536809033200

data_2223247
_publ_section_title
;
 Tetraaquabis(isonicotinamide-\k<i>N</i>^1^)cobalt(II)
 bis(4-formylbenzoate) dihydrate
;
_journal_coeditor_code           XU2594
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1130
_journal_page_last               m1131
_journal_paper_doi               10.1107/S1600536809033200
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C6 H6 N2 O)2 (H2 O)4] (C8 H5 O3)2, 2H2 O'
_chemical_formula_moiety         'C12 H20 Co N4 O6 2+, 2(C8 H5 O3 -), 2(H2 O)'
_chemical_formula_sum            'C28 H34 Co N4 O14'
_chemical_formula_weight         709.53
_chemical_name_systematic
;
Tetraaquabis(isonicotinamide-\k<i>N</i>^1^)cobalt(II)
bis(4-formylbenzoate) 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.967(3)
_cell_angle_beta                 84.681(3)
_cell_angle_gamma                72.564(2)
_cell_formula_units_Z            1
_cell_length_a                   6.4490(2)
_cell_length_b                   6.8836(3)
_cell_length_c                   18.1792(5)
_cell_measurement_reflns_used    4050
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      1.13
_cell_volume                     761.28(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa APEXII 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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13740
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             369
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3780
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0308P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                2884
_reflns_number_total             3780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2594.cif
_cod_data_source_block           I
_cod_database_code               2223247
_cod_database_fobs_code          2223247