<i>trans</i>-Tetraaquabis(isonicotinamide-κ<i>N</i>^1^)nickel(II) bis(3-hydroxybenzoate) tetrahydrate
Zaman, Ibrahim Göker; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 68 (2012) m200–m201; doi:10.1107/S1600536812002218

data_2233424
_publ_section_title
;
 <i>trans</i>-Tetraaquabis(isonicotinamide-\k<i>N</i>^1^)nickel(II)
 bis(3-hydroxybenzoate) tetrahydrate
;
_journal_coeditor_code           CV5237
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m200
_journal_page_last               m201
_journal_paper_doi               10.1107/S1600536812002218
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C6 H6 N2 O)2 (H2 O)4] (C7 H5 O3)2, 4H2 O'
_chemical_formula_moiety         'C12 H20 N4 Ni O6 2+, 2(C7 H5 O3 -), 4(H2 O)'
_chemical_formula_sum            'C26 H38 N4 Ni O16'
_chemical_formula_weight         721.29
_chemical_name_systematic
;
<i>trans</i>-Tetraaquabis(isonicotinamide-\k<i>N</i>^1^)nickel(II)
bis(3-hydroxybenzoate) tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.186(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6884(3)
_cell_length_b                   16.9271(5)
_cell_length_c                   13.5543(4)
_cell_measurement_reflns_used    7580
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.41
_cell_volume                     1510.37(9)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13495
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.686
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3723
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.299
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0492P)^2^+5.1781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                3365
_reflns_number_total             3723
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5237.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233424
_cod_database_fobs_code          2233424