Diaquabis(propane-1,3-diamine)nickel(II) bis(propane-1,3-diamine)disulfatonickelate(II)
Rusanova, Julia A.; Acta Crystallographica Section E 68 (2012) m400–m401; doi:10.1107/S1600536812009750

data_2234109
_publ_section_title
;
 Diaquabis(propane-1,3-diamine)nickel(II)
 bis(propane-1,3-diamine)disulfatonickelate(II)
;
_journal_coeditor_code           BR2192
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m400
_journal_page_last               m401
_journal_paper_doi               10.1107/S1600536812009750
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Ni (C3 H10 N2)2 (H2 O)2] [Ni (S O4)2 (C3 H10 N2)2]'
_chemical_formula_moiety         'C6 H24 N4 Ni O2 2+, C6 H20 N4 Ni O8 S2 2-'
_chemical_formula_sum            'C12 H44 N8 Ni2 O10 S2'
_chemical_formula_weight         642.1
_chemical_name_systematic
;
Diaquabis(propane-1,3-diamine)nickel(II)
bis(propane-1,3-diamine)disulfatonickelate(II)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.016(2)
_cell_angle_beta                 103.795(2)
_cell_angle_gamma                105.7290(10)
_cell_formula_units_Z            1
_cell_length_a                   6.70550(10)
_cell_length_b                   8.9098(2)
_cell_length_c                   11.9504(4)
_cell_measurement_reflns_used    5917
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.50
_cell_volume                     634.52(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10425
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  0.7025
_exptl_absorpt_correction_T_min  0.4879
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2009)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.0694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                2728
_reflns_number_total             3078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2192.cif
_cod_data_source_block           I
_cod_database_code               2234109
_cod_database_fobs_code          2234109