Tetraaquabis[3-(2-pyridylsulfanyl)propionato <i>N</i>-oxide]nickel(II)
Ravindran Durai Nayagam, B.; Jebas, Samuel Robinson; Edward Rajkumar, J. P.; Schollmeyer, Dieter; Acta Crystallographica Section E 65 (2009) m470–; doi:10.1107/S1600536809011283

data_2221302
_publ_section_title
;
 Tetraaquabis[3-(2-pyridylsulfanyl)propionato <i>N</i>-oxide]nickel(II)
;
_journal_coeditor_code           BT2915
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m470
_journal_paper_doi               10.1107/S1600536809011283
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C8 H8 N O3 S)2 (H2 O)4]'
_chemical_formula_moiety         'C16 H24 N2 Ni O10 S2'
_chemical_formula_sum            'C16 H24 N2 Ni O10 S2'
_chemical_formula_weight         527.20
_chemical_name_systematic
;
Tetraaquabis[3-(2-pyridylsulfanyl)propionato N-oxide]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                86.400(2)
_cell_angle_beta                 79.501(2)
_cell_angle_gamma                84.929(2)
_cell_formula_units_Z            1
_cell_length_a                   4.8155(5)
_cell_length_b                   8.7650(10)
_cell_length_c                   12.9560(15)
_cell_measurement_reflns_used    6946
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.3
_cell_volume                     534.98(10)
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'APEX2 (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9627
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max_lt       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^)+(0.0294P)^2^+0.2035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0537
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                2501
_reflns_number_total             2615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2915.cif
_cod_data_source_block           I
_cod_database_code               2221302
_cod_database_fobs_code          2221302