[2,6-Bis(1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)pyridine-κ<i>N</i>](dimethylformamide-κ<i>O</i>)(thiosulfato-κ^2^<i>O</i>,<i>S</i>)nickel(II) monohydrate
Eleonora Freire; Sergio Baggio; Muñoz, Juan Carlos; Ricardo Baggio; Acta Crystallographica Section C 59 (2003) m299–m301; doi:10.1107/S0108270103008667

data_2013489
_publ_section_title
;[2,6-Bis(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)pyridine-\k<i>N</i>](dimethylformamide-\k<i>O</i>)(thiosulfato-\k^2^<i>O</i>,<i>S</i>)nickel(II)
 monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m299
_journal_page_last               m301
_journal_paper_doi               10.1107/S0108270103008667
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ni (S2 O3) (C21 H13 N5) (C H7 N O)], H2 O'
_chemical_formula_moiety         'C22 H20 N6 Ni O4 S2, H2 O'
_chemical_formula_sum            'C22 H22 N6 Ni O5 S2'
_chemical_formula_weight         573.29
_chemical_name_systematic
;
 ?
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.124(2)
_cell_angle_beta                 83.169(2)
_cell_angle_gamma                67.423(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3815(8)
_cell_length_b                   9.4096(8)
_cell_length_c                   15.1968(13)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.34
_cell_measurement_theta_min      4.12
_cell_volume                     1178.91(18)
_computing_cell_refinement       'SMART-NT (Bruker, 2001)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2000)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w 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  0.038
_diffrn_reflns_av_sigmaI/netI    0.074
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5399
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                3230
_reflns_number_total             4505
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1117.cif
_cod_data_source_block           I
_cod_original_cell_volume        1178.91(17)
_cod_database_code               2013489
_cod_database_fobs_code          2013489