Tetraaquabis(isonicotinamide-κ<i>N</i>^1^)nickel(II) bis(4-formylbenzoate) dihydrate
Hökelek, Tuncer; Yılmaz, Filiz; Tercan, Barış; Gürgen, Ferdi; Necefoğlu, Hacali; Acta Crystallographica Section E 65 (2009) m1101–m1102; doi:10.1107/S1600536809032279

data_2223244
_publ_section_title
;
 Tetraaquabis(isonicotinamide-\k<i>N</i>^1^)nickel(II)
 bis(4-formylbenzoate) dihydrate
;
_journal_coeditor_code           XU2589
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1101
_journal_page_last               m1102
_journal_paper_doi               10.1107/S1600536809032279
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C6 H6 N2 O)2 (H2 O)4] (C8 H5 O3)2, 2H2 O'
_chemical_formula_moiety         'C12 H20 N4 Ni O6 2+, 2(C8 H5 O3 -), 2(H2 O)'
_chemical_formula_sum            'C28 H34 N4 Ni O14'
_chemical_formula_weight         709.28
_chemical_name_systematic
;
Tetraaquabis(isonicotinamide-\k<i>N</i>^1^)nickel(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                81.658(2)
_cell_angle_beta                 85.160(3)
_cell_angle_gamma                71.8160(10)
_cell_formula_units_Z            1
_cell_length_a                   6.43380(10)
_cell_length_b                   6.9059(2)
_cell_length_c                   18.1649(3)
_cell_measurement_reflns_used    5282
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      4.12
_cell_volume                     758.01(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14080
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0396P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                3259
_reflns_number_total             3837
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2589.cif
_cod_data_source_block           I
_cod_database_code               2223244
_cod_database_fobs_code          2223244