Tetraaqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')nickel(II) sulfate
Boonlue, Sujirat; Theppitak, Chatphorn; Chainok, Kittipong; Acta Crystallographica Section E 68 (2012) m908–; doi:10.1107/S160053681202538X

data_2235644
_publ_section_title
;
 Tetraaqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')nickel(II) sulfate
;
_journal_coeditor_code           TK5105
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m908
_journal_paper_doi               10.1107/S160053681202538X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C10 H8 N2) (H2 O)4] S O4'
_chemical_formula_moiety         'C10 H16 N2 Ni O4 2+, O4 S 2-'
_chemical_formula_sum            'C10 H16 N2 Ni O8 S'
_chemical_formula_weight         383.02
_chemical_name_systematic
;
Tetraaqua(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N'</i>)nickel(II) sulfate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3035(7)
_cell_length_b                   11.6560(7)
_cell_length_c                   20.7112(10)
_cell_measurement_temperature    298(2)
_cell_volume                     2970.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f 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  0.0450
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11218
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.7551
_exptl_absorpt_correction_T_min  0.7073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.702
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0322P)^2^+3.2213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                3024
_reflns_number_total             3626
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5105.cif
_cod_data_source_block           I
_cod_database_code               2235644
_cod_database_fobs_code          2235644