[<i>N</i>-(3-Aminopropyl)-1,3-propanediamine]diaquasulfatonickel(II) Monohydrate, [Ni(SO~4~)(dpt)(H~2~O)~2~].H~2~O [dpt = NH~2~(CH~2~)~3~NH(CH~2~)~3~NH~2~]
Mukherjee, M.; Mukherjee, A. K.; Pariya, C.; Ray Chaudhuri, N.; Acta Crystallographica Section C 51 (1995) 1543–1545; doi:10.1107/S0108270195000813

data_2003807
_publ_section_title
;
 [<i>N</i>-(3-Aminopropyl)-1,3-propanediamine]diaquasulfatonickel(II)
 Monohydrate, [Ni(SO~4~)(dpt)(H~2~O)~2~].H~2~O [dpt =
 NH~2~(CH~2~)~3~NH(CH~2~)~3~NH~2~]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1543
_journal_page_last               1545
_journal_paper_doi               10.1107/S0108270195000813
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C6 H23 N3 Ni O7 S'
_chemical_formula_weight         340.04
_chemical_name_systematic
;
Mono-[N-(3-aminopropyl)-1,3-propanediamine] diaquasulfatonickel(II)
monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                74.53(3)
_cell_angle_beta                 74.15(3)
_cell_angle_gamma                78.64(3)
_cell_formula_units_Z            2
_cell_length_a                   7.242(3)
_cell_length_b                   8.454(3)
_cell_length_c                   12.230(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     688.0(5)
_computing_cell_refinement       SHELXTL
_computing_data_collection       'SHELXTL (Sheldrick, 1985)'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       R3m/V
_diffrn_measurement_method       \w
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2135
_diffrn_reflns_theta_max         23.54
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      1.63
_exptl_crystal_density_method    'method of flotation'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.276
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.944
_refine_ls_goodness_of_fit_obs   0.947
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2044
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.201
_refine_ls_restrained_S_obs      0.953
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_obs          0.0246
_refine_ls_shift/esd_max         0.411
_refine_ls_shift/esd_mean        0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0316P)^2^ + 0.6850P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0789
_refine_ls_wR_factor_obs         0.0579
_reflns_number_observed          1801
_reflns_number_total             2047
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1131.cif
_cod_data_source_block           aminopropyl
_cod_database_code               2003807