Tetraaquabis[2-(4-pyridylsulfanyl)acetato-κ<i>N</i>]nickel(II)
Wang, Jing-Yi; Wang, Xiu-Guang; Zhao, Xiao-Jun; Acta Crystallographica Section E 67 (2011) m795–; doi:10.1107/S1600536811019131

data_2230256
_publ_section_title
;
 Tetraaquabis[2-(4-pyridylsulfanyl)acetato-\k<i>N</i>]nickel(II)
;
_journal_coeditor_code           BT5549
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m795
_journal_paper_doi               10.1107/S1600536811019131
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C7 H6 N O2 S)2 (H2 O)4]'
_chemical_formula_moiety         'C14 H20 N2 Ni O8 S2'
_chemical_formula_sum            'C14 H20 N2 Ni O8 S2'
_chemical_formula_weight         467.15
_chemical_name_systematic
;
Tetraaquabis[2-(4-pyridylsulfanyl)acetato-\k<i>N</i>]nickel(II)
;
_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                92.7130(10)
_cell_angle_beta                 103.4400(10)
_cell_angle_gamma                115.1200(10)
_cell_formula_units_Z            1
_cell_length_a                   6.3577(4)
_cell_length_b                   7.0330(5)
_cell_length_c                   11.7624(8)
_cell_measurement_reflns_used    2208
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      3.24
_cell_volume                     456.75(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Berndt,
1999)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker 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  0.0082
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2358
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.8349
_exptl_absorpt_correction_T_min  0.7575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0331P)^2^+0.2312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                1525
_reflns_number_total             1610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5549.cif
_cod_data_source_block           I
_cod_database_code               2230256
_cod_database_fobs_code          2230256