Bis(<i>N</i>,<i>N</i>',<i>N</i>''-diethylenetriamine-κ^3^<i>N</i>)cadmium(II) naphthalene-1,5-disulfonate
Zhao-Xun Lian; Hao-Hong Li; Acta Crystallographica Section E 63 (2007) m939–m941; doi:10.1107/S1600536807009191

data_2212848
_publ_section_title
;Bis(<i>N</i>,<i>N</i>',<i>N</i>''-diethylenetriamine-\k^3^<i>N</i>)cadmium(II)
 naphthalene-1,5-disulfonate
;
_journal_coeditor_code           DN2133
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m939
_journal_page_last               m941
_journal_paper_doi               10.1107/S1600536807009191
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C4 H13 N3)2] (C10 H6 O6 S2)'
_chemical_formula_moiety         'C8 H26 Cd N6 2+, C10 H6 O6 S2 2-'
_chemical_formula_sum            'C18 H32 Cd N6 O6 S2'
_chemical_formula_weight         605.02
_chemical_name_systematic
;Bis(N,N',N''-diethylenetriamine-\k^3^N)cadmium(II)
 naphthalene-1,5-disulfonate
;
_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
_cell_angle_alpha                110.732(3)
_cell_angle_beta                 90.730(2)
_cell_angle_gamma                116.218(2)
_cell_formula_units_Z            1
_cell_length_a                   8.06750(10)
_cell_length_b                   8.89070(10)
_cell_length_c                   9.9507(2)
_cell_measurement_reflns_used    4029
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     586.54(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and SHELXTL (Bruker, 1997)'
_computing_publication_material
;
SHELXL97,  enCIFer (Allen <i>et al.</i>,  2004) and publCIF (Westrip,
2007)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4209
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         4.22
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.720
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.0328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                2994
_reflns_number_total             3217
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2133.cif
_cod_data_source_block           I
_cod_database_code               2212848
_cod_database_fobs_code          2212848