[<i>N</i>,<i>N</i>-Bis(2-aminoethyl)ethane-1,2-diamine](ethane-1,2-diamine)nickel(II) thiosulfate trihydrate
Seidlhofer, Beatrix; Näther, Christian; Bensch, Wolfgang; Acta Crystallographica Section E 68 (2012) m167–m168; doi:10.1107/S1600536812001651

data_2233666
_publ_section_title
;
 [<i>N</i>,<i>N</i>-Bis(2-aminoethyl)ethane-1,2-diamine](ethane-1,2-diamine)nickel(II)
 thiosulfate trihydrate
;
_journal_coeditor_code           WM2582
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m167
_journal_page_last               m168
_journal_paper_doi               10.1107/S1600536812001651
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C2 H8 N2) (C6 H18 N4)] S2 O3, 3H2 O'
_chemical_formula_moiety         'C8 H26 N6 Ni 2+, O3 S2 2-, 3(H2 O)'
_chemical_formula_sum            'C8 H32 N6 Ni O6 S2'
_chemical_formula_weight         431.23
_chemical_name_systematic
;
[<i>N</i>,<i>N</i>-Bis(2-aminoethyl)ethane-1,2-diamine](ethane-1,2-
diamine)nickel(II) thiosulfate trihydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.68(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.890(2)
_cell_length_b                   10.0494(17)
_cell_length_c                   16.689(3)
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.37
_cell_volume                     1814.0(6)
_computing_cell_refinement       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_collection       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Program Package (Stoe & Cie, 1998)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       \f
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23884
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.5585
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>X-SHAPE</i>; Stoe & Cie, 1998)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.774
_refine_ls_extinction_coef       0.0202(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0672P)^2^+0.6394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                3924
_reflns_number_total             4358
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2582.cif
_cod_data_source_block           I
_cod_original_cell_volume        1813.9(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233666
_cod_database_fobs_code          2233666