[<i>N</i>,<i>N</i>'-Bis(3-aminopropyl)ethylenediamine]disaccharinatocadmium(II) 0.25-hydrate
Pas̨aoǧlu, Hümeyra; Kas̨tas̨, Gökhan; Yes̨ilel, Okan Z.; S̨ahin, Onur; Acta Crystallographica Section E 63 (2007) m2953–m2954; doi:10.1107/S1600536807055481

data_2216358
_publ_section_title
;[<i>N</i>,<i>N</i>'-Bis(3-aminopropyl)ethylenediamine]disaccharinatocadmium(II)
 0.25-hydrate
;
_journal_coeditor_code           CI2495
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2953
_journal_page_last               m2954
_journal_paper_doi               10.1107/S1600536807055481
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd(C7 H4 N O3 S)2 (C8 H22 N4)], 0.25 H2 O)'
_chemical_formula_moiety
'[Cd(C7 H4 N O3 S)2 (C8 H22 N4)], 0.25 (H2 O)'
_chemical_formula_sum            'C22 H30 Cd N6 O6.13 S2'
_chemical_formula_weight         653.04
_chemical_name_systematic
;[<i>N</i>,<i>N</i>'-Bis(3-aminopropyl)ethylenediamine]disaccharinatocadmium(II)
 0.25-hydrate
;
_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
_cell_angle_beta                 93.840(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.540(5)
_cell_length_b                   24.005(5)
_cell_length_c                   15.701(5)
_cell_measurement_reflns_used    17796
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      1.40
_cell_volume                     5468(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w-scan
_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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            78541
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.8667
_exptl_absorpt_correction_T_min  0.7897
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism'
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.577
_refine_ls_extinction_coef       0.00061(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         10742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                6287
_reflns_number_total             10742
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2495.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216358
_cod_database_fobs_code          2216358