Tetraaquabis(nicotinamide-κ<i>N</i>^1^)cobalt(II) bis(2-fluorobenzoate)
Özbek, F. Elif; Tercan, Barış; Şahin, Ertan; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 65 (2009) m341–m342; doi:10.1107/S1600536809006771

data_2221228
_publ_section_title
;
 Tetraaquabis(nicotinamide-\k<i>N</i>^1^)cobalt(II)
 bis(2-fluorobenzoate)
;
_journal_coeditor_code           XU2482
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m341
_journal_page_last               m342
_journal_paper_doi               10.1107/S1600536809006771
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C6 H6 N2 O)2 (H2 O)4] (C7 H4 F O2)2'
_chemical_formula_moiety         'C12 H20 Co N4 O6 2+, 2(C7 H4 F O2 -)'
_chemical_formula_sum            'C26 H28 Co F2 N4 O10'
_chemical_formula_weight         653.45
_chemical_name_systematic
;
Tetraaquabis(nicotinamide-\k<i>N</i>^1^)cobalt(II) bis(2-fluorobenzoate)
;
_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                82.160(2)
_cell_angle_beta                 77.275(3)
_cell_angle_gamma                63.740(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2913(2)
_cell_length_b                   7.4522(4)
_cell_length_c                   14.4853(5)
_cell_measurement_reflns_used    4045
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.3714
_cell_measurement_theta_min      2.8861
_cell_volume                     687.83(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14875
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             337
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2817
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.512
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0649P)^2^+0.4285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                2679
_reflns_number_total             2817
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2482.cif
_cod_data_source_block           I
_cod_database_code               2221228
_cod_database_fobs_code          2221228