Tetraaqua(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')nickel(II) sulfate monohydrate: a simple molecule with an extremely complex hydrogen-bonding scheme
Suarez, Sebastián; Doctorovich, Fabio; Harvey, Miguel Angel; Baggio, Ricardo; Acta Crystallographica Section C 69 (2013) 351–355; doi:10.1107/S0108270113005088

data_2018931
_publ_section_title
;
 Tetraaqua(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 sulfate monohydrate: a simple molecule with an extremely complex
 hydrogen-bonding scheme
;
_journal_coeditor_code           SK3478
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              351
_journal_page_last               355
_journal_paper_doi               10.1107/S0108270113005088
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (C12 H12 N2) (H2 O1)4] S O4 , H2 O'
_chemical_formula_moiety         'C12 H20 N2 Ni O4 2+, O4 S 2-, H2 O'
_chemical_formula_sum            'C12 H22 N2 Ni O9 S'
_chemical_formula_weight         429.09
_chemical_name_systematic
;
Tetraaqua(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
sulfate monohydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.530(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8007(3)
_cell_length_b                   11.7095(3)
_cell_length_c                   13.6967(3)
_cell_measurement_reflns_used    3870
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.67
_cell_volume                     1735.25(17)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), RPLUTO (CCDC, 2007) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Oxford Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14064
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.79
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3811
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w =1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.8214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                3599
_reflns_number_total             3811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3478.cif
_cod_data_source_block           IIa
_cod_original_cell_volume        1735.24(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018931
_cod_database_fobs_code          2018931