Diaquabis(ethylenediamine)nickel(II) bis(4-aminonaphthalene-1-sulfonate) dihydrate
Ming-Tian Li; Cheng-Gang Wang; Yu Wu; Xu-Cheng Fu; Acta Crystallographica Section E 61 (2005) m1613–m1615; doi:10.1107/S1600536805022907

data_2206561
_publ_section_title
;
 Diaquabis(ethylenediamine)nickel(II)
 bis(4-aminonaphthalene-1-sulfonate) dihydrate
;
_journal_coeditor_code           SU6215
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1613
_journal_page_last               m1615
_journal_paper_doi               10.1107/S1600536805022907
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ni (C2 H8 N2 )2 (H2 O)2] (C10 H8 N O3 S)2, 2H2 O'
_chemical_formula_moiety         'C4 H20 N4 Ni O2 2+, 2C10 H8 N O3 S -, 2H2 O'
_chemical_formula_sum            'C24 H40 N6 Ni O10 S2'
_chemical_formula_weight         695.45
_chemical_name_common            '[Ni(en)~2~(H~2~O)~2~](ans)~2~2H~2~O'
_chemical_name_systematic
;
Diaquabis(ethylenediamine)nickel(II)
bis(4-aminonaphthalene-1-sulfonate) dihydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.479(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.406(2)
_cell_length_b                   9.6396(17)
_cell_length_c                   12.276(2)
_cell_measurement_reflns_used    2427
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.68
_cell_volume                     1468.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8920
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.9029
_exptl_absorpt_correction_T_min  0.7806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0643P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                2698
_reflns_number_total             3336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6215.cif
_cod_data_source_block           I
_cod_original_cell_volume        1468.0(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206561
_cod_database_fobs_code          2206561