Bis{(<i>E</i>)-3-[(diethylmethylammonio)methyl]-<i>N</i>-[3-(<i>N</i>,<i>N</i>-dimethylsulfamoyl)-1-methylpyridin-4-ylidene]-4-methoxyanilinium} tetraiodide pentahydrate
Rodrigues, Tiago; Moreira, Rui; Dacunha-Marinho, Bruno; Lopes, Francisca; Acta Crystallographica Section E 65 (2009) o283–o284; doi:10.1107/S1600536809000324

data_2220695
_publ_section_title
;Bis{(<i>E</i>)-3-[(diethylmethylammonio)methyl]-<i>N</i>-[3-(<i>N</i>,<i>N</i>-dimethylsulfamoyl)-1-methylpyridin-4-ylidene]-4-methoxyanilinium}
 tetraiodide pentahydrate
;
_journal_coeditor_code           BG2227
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o283
_journal_page_last               o284
_journal_paper_doi               10.1107/S1600536809000324
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H34 N4 O3 S 2+, 2I -, 2.5H2 O'
_chemical_formula_moiety         'C21 H34 N4 O3 S 2+, 2(I -), 2.5(H2 O)'
_chemical_formula_sum            'C21 H39 I2 N4 O5.5 S'
_chemical_formula_weight         721.43
_chemical_name_systematic
;Bis{(<i>E</i>)-3-[(Diethylmethylammonio)methyl]-<i>N</i>-[3-(<i>N</i>,<i>N</i>-
dimethylsulfamoyl)-1-methylpyridin-4-ylidene]-4-methoxyanilinium}
 tetraiodide
pentahydrate
;
_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
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.670(2)
_cell_angle_beta                 97.667(2)
_cell_angle_gamma                98.2240(10)
_cell_formula_units_Z            4
_cell_length_a                   12.7930(5)
_cell_length_b                   13.5539(6)
_cell_length_c                   16.8386(7)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.4
_cell_volume                     2836.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97  (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            49577
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.329
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1436.0
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.071
_refine_diff_density_min         -1.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         11468
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0655P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                8753
_reflns_number_total             11468
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2227.cif
_cod_data_source_block           I
_cod_database_code               2220695
_cod_database_fobs_code          2220695