Di-μ-aqua-bis[{<i>N</i>- [(2-dimethylamino-κ<i>N</i>)ethyl]-<i>N</i>,<i>N</i>',<i>N</i>'-trimethylethane- 1,2-diamine-κ^2^<i>N</i>,<i>N</i>'}sodium(I)] diiodide
Jeanneau, Erwann; Mishra, Shashank; Hubert-Pfalzgraf, Liliane G.; Acta Crystallographica, Section E 61 (2005) o1528–o1530; doi:10.1107/S1600536805021239

data_2206566
_publ_section_title
;Di-\m-aqua-bis[{<i>N</i>-
[(2-dimethylamino-\k<i>N</i>)ethyl]-<i>N</i>,<i>N</i>',<i>N</i>'-trimethylethane- 1,2-diamine-\k^2^<i>N</i>,<i>N</i>'}sodium(I)] diiodide
;
_journal_coeditor_code           TK6237
_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1528
_journal_page_last               o1530
_journal_paper_doi               10.1107/S1600536805021239
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Na2 (C9 H23 N3)2 (H2 O)2] I2'
_chemical_formula_moiety         'C18 H50 N6 Na2 O2 2+, 2I -'
_chemical_formula_sum            'C18 H50 I2 N6 Na2 O2'
_chemical_formula_weight         682.42
_chemical_name_systematic
;
Di-\m-aqua-bis[{N-[(2-dimethylamino-\kN)ethyl]-N,N',N'-trimethylethane-
1,2-diamine-\k^2^N,N'}sodium(I)] diiodide
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 120.997(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7534(6)
_cell_length_b                   17.1348(8)
_cell_length_c                   7.6723(3)
_cell_measurement_reflns_used    1809
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     1549.87(12)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3361
_diffrn_reflns_theta_full        27.3
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         2.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.079
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.24
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1629
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial (Watkin, 1994, Prince, 1982),
[weight] = 1.0/[A~0~T~0~(x)+A~1~T~1~(x) ... +A~n-1~T~n-1~(x)] where A~i~ are
the Chebychev coefficients listed below and x= Fcalc/F~max~. Method, robust
weighting (Prince, 1982), W = [weight] [1-(\dF/6 \\times \sF)^2^]^2^.
A~i~ are 25.3 38.1 24.1 10.0 3.69
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.099
_refine_ls_wR_factor_gt          0.091
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                1629
_reflns_number_total             1899
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6237.cif
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2206566