Tetraaquabis(nicotinamide-κ<i>N</i>^1^)nickel(II) bis(2-fluorobenzoate)
Hökelek, Tuncer; Dal, Hakan; Tercan, Barış; Özbek, F. Elif; Necefoğlu, Hacali; Acta Crystallographica Section E 65 (2009) m1330–m1331; doi:10.1107/S1600536809040392

data_2224066
_publ_section_title
;
 Tetraaquabis(nicotinamide-\k<i>N</i>^1^)nickel(II)
 bis(2-fluorobenzoate)
;
_journal_coeditor_code           XU2610
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1330
_journal_page_last               m1331
_journal_paper_doi               10.1107/S1600536809040392
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C6 H6 N2 O)2(H2 O)4] (C7 H4 F O2)2'
_chemical_formula_moiety         'C12 H20 N4 Ni O6 2+, 2(C7 H4 F O2 -)'
_chemical_formula_sum            'C26 H28 F2 N4 Ni O10'
_chemical_formula_weight         653.23
_chemical_name_systematic
;
Tetraaquabis(nicotinamide-\k<i>N</i>^1^)nickel(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                82.115(2)
_cell_angle_beta                 77.332(2)
_cell_angle_gamma                63.6640(10)
_cell_formula_units_Z            1
_cell_length_a                   7.25290(10)
_cell_length_b                   7.33150(10)
_cell_length_c                   14.3831(3)
_cell_measurement_reflns_used    9281
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.91
_cell_volume                     668.05(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12196
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.697
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3339
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0351P)^2^+0.4742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                3241
_reflns_number_total             3339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2610.cif
_cod_data_source_block           I
_cod_database_code               2224066
_cod_database_fobs_code          2224066