Diaquabis(1,3-propanediamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) bis(sulfanilate)
Kim, Chong-Hyeak; Lee, Sueg-Geun; Acta Crystallographica Section C 58 (2002) m421–m423; doi:10.1107/S0108270102009897

data_2012798
_publ_section_title
;
 Diaquabis(1,3-propanediamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 bis(sulfanilate)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m421
_journal_page_last               m423
_journal_paper_doi               10.1107/S0108270102009897
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ni (C3 H10 N2)2 (H2 O)2] (C6 H6 N O3 S)2'
_chemical_formula_moiety         'C6 H24 N4 Ni O2 2+ , 2C6 H6 N O3 S -'
_chemical_formula_structural     '[Ni (C3 H10 N2)2 (H2 O)2] (C6 H6 N O3 S)2'
_chemical_formula_sum            'C18 H36 N6 Ni O8 S2'
_chemical_formula_weight         587.36
_chemical_name_systematic
;
Diaquabis(1,3-propanediamine-\k^2^N,N')nickel(II) bis(sulfanilate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.841(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6079(12)
_cell_length_b                   8.9177(11)
_cell_length_c                   16.717(3)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      3.5
_cell_volume                     1280.4(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Siemens, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) and SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w/2\q
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3949
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      1.52
_exptl_crystal_density_method    'flotation in mesitylene-bromoform'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.44
_refine_ls_abs_structure_details ' ? '
_refine_ls_extinction_coef       0.080(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.030
_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^)+(0.0411P)^2^+0.5564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                2766
_reflns_number_total             2932
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1184.cif
_cod_data_source_block           I
_cod_original_cell_volume        1280.3(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012798
_cod_database_fobs_code          2012798