[<i>N</i>,<i>N</i>'-Bis(3-aminopropyl)ethylenediamine]disaccharinatozinc(II) monohydrate
Paşaoǧlu, Hümeyra; Kaştaş, Gökhan; Yeşilel, Okan Z.; Şahin, Onur; Büyükgüngör, Orhan; Acta Crystallographica Section E 63 (2007) m2710–m2711; doi:10.1107/S1600536807049458

data_2216156
_publ_section_title
;
 [<i>N</i>,<i>N</i>'-Bis(3-aminopropyl)ethylenediamine]disaccharinatozinc(II)
 monohydrate
;
_journal_coeditor_code           WM2151
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2710
_journal_page_last               m2711
_journal_paper_doi               10.1107/S1600536807049458
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C7 H4 N O3 S)2 (C8 H22 N4)], H2 O'
_chemical_formula_moiety         'C22 H30 N6 O6 S2 Zn, H2 O'
_chemical_formula_sum            'C22 H32 N6 O7 S2 Zn'
_chemical_formula_weight         622.03
_chemical_name_systematic
;
[N,N'-Bis(3-aminopropyl)ethylendiamine]disaccharinatozinc(II) monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.1025(5)
_cell_length_b                   14.3045(10)
_cell_length_c                   19.2547(11)
_cell_measurement_reflns_used    23038
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      1.42
_cell_volume                     2782.5(3)
_computing_cell_refinement       'X-AREA (Stoe, 2002)'
_computing_data_collection       'X-AREA (Stoe, 2002)'
_computing_data_reduction        'X-RED32 (Stoe, 2002)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1475
_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49189
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.8109
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED32; Stoe, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.360
_refine_ls_abs_structure_details 'Flack (1983), 3014 Friedel pairs'
_refine_ls_abs_structure_Flack   0.449(17)
_refine_ls_extinction_coef       0.0015(4)
_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   0.920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                3763
_reflns_number_total             6894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2151.cif
_cod_data_source_block           I
_cod_database_code               2216156
_cod_database_fobs_code          2216156