Diaqua[2,6-bis(2,6-diethyl-4-sulfonatophenyl)-3,5-dimethyl-2,6-diazoniaheptan-4-ido]sodium(I)
Guo, Xu-Ming; Wang, Qi-Bao; Harms, Klaus; Sun, Hong-Jian; Acta Crystallographica Section E 63 (2007) m2316–m2316; doi:10.1107/S1600536807038305

data_2215195
_publ_section_title
Diaqua[2,6-bis(2,6-diethyl-4-sulfonatophenyl)-3,5-dimethyl-2,6-diazoniaheptan-4-ido]sodium(I)
_journal_coeditor_code           LH2437
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2316
_journal_page_last               m2316
_journal_paper_doi               10.1107/S1600536807038305
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Na (C25 H33 N2 O6 S2) (H2 O)2]'
_chemical_formula_moiety         'C25 H37 N2 Na O8 S2'
_chemical_formula_sum            'C25 H37 N2 Na O8 S2'
_chemical_formula_weight         580.64
_chemical_name_systematic
;
Diaqua[2,6-bis(2,6-diethyl-4-sulfonatophenyl)-3,5-dimethyl-2,6-\
diazoniaheptan-4-ido]sodium(I)
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.1767(3)
_cell_length_b                   12.1767(3)
_cell_length_c                   41.055(3)
_cell_measurement_reflns_used    3063
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.357
_cell_measurement_theta_min      3.088
_cell_volume                     6087.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.1081
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            20660
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0.02
_diffrn_standards_interval_count 5
_diffrn_standards_number         2699
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.9501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2699
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0641
_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^)+(0.102P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                1517
_reflns_number_total             2699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2437.cif
_cod_data_source_block           I
_cod_original_cell_volume        6087.2(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2215195
_cod_database_fobs_code          2215195