Tetraaquadiimidazolenickel(II) naphthalene-1,5-disulfonate
Ping Liu; Dong-Sheng Deng; Acta Crystallographica Section E 64 (2008) m275–m275; doi:10.1107/S1600536807067761

data_2217468
_publ_section_title
;
 Tetraaquadiimidazolenickel(II) naphthalene-1,5-disulfonate
;
_journal_coeditor_code           CV2373
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m275
_journal_page_last               m275
_journal_paper_doi               10.1107/S1600536807067761
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C3 H4 N2)2 (H2 O)4] (C10 H6 O6 S2)'
_chemical_formula_moiety         'C6 H16 N4 Ni O4 2+, C10 H6 O6 S2 2-'
_chemical_formula_sum            'C16 H22 N4 Ni O10 S2'
_chemical_formula_weight         553.21
_chemical_name_systematic
;
Tetraaquadiimidazolenickel(II) naphthalene-1,5-disulfonate
;
_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                107.705(5)
_cell_angle_beta                 101.628(5)
_cell_angle_gamma                111.967(5)
_cell_formula_units_Z            1
_cell_length_a                   8.285(3)
_cell_length_b                   8.925(3)
_cell_length_c                   9.088(3)
_cell_measurement_reflns_used    2499
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.52
_cell_volume                     554.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_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  0.0111
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4834
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.7900
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.1772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                2262
_reflns_number_total             2499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2373.cif
_cod_data_source_block           I
_cod_database_code               2217468
_cod_database_fobs_code          2217468