Diaquabis(propane-1,2-diamine-<i>N</i>,<i>N</i>')nickel(II) bis(<i>p</i>-toluenesulfonate)
Kim, Chong-Hyeak; Lee, Sueg-Geun; Acta Crystallographica Section C 57 (2001) 1259–1260; doi:10.1107/S010827010101294X

data_2012289
_publ_section_title
;
 Diaquabis(propane-1,2-diamine-<i>N</i>,<i>N</i>')nickel(II)
 bis(<i>p</i>-toluenesulfonate)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1259
_journal_page_last               1260
_journal_paper_doi               10.1107/S010827010101294X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (H2 O)2 (C3 H10 N2)2] 2C7 H7 S O3'
_chemical_formula_moiety         'C6 H24 N4 Ni O2 2+ , 2C7 H7 S O3 -'
_chemical_formula_structural     '[Ni (H2 O)2 (C3 H10 N2)2] 2C7 H7 S O3'
_chemical_formula_sum            'C20 H38 N4 Ni O8 S2'
_chemical_formula_weight         585.37
_chemical_name_systematic
;
Diaquabis(propane-1,2-diamine-N,N')nickel(II) bis(p-toluenesulfonate)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 103.842(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.060(2)
_cell_length_b                   7.3266(11)
_cell_length_c                   15.0029(18)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      5.40
_cell_volume                     1393.9(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Siemens, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_av_sigmaI/netI    .034
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4187
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.8
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .893
_exptl_absorpt_correction_T_max  .339
_exptl_absorpt_correction_T_min  .280
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      1.40
_exptl_crystal_density_method    'flotation in mesitylene-bromoform'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .23
_refine_diff_density_max         .73
_refine_diff_density_min         -.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3216
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          .048
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.4802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .112
_reflns_number_gt                2697
_reflns_number_total             3216
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bj1030.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012289
_cod_database_fobs_code          2012289