<i>N</i>,<i>N</i>-Dimethylacetamide–4-iodobenzenesulfonic acid–water (1/1/1)
Liu, Rui; Li, Yu-Feng; Luo, Wei; Chang, Jin; Zhu, Hong-Jun; Acta Crystallographica Section E 64 (2008) o2376–; doi:10.1107/S160053680803701X

data_2220221
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dimethylacetamide--4-iodobenzenesulfonic acid--water
 (1/1/1)
;
_journal_coeditor_code           HK2535
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2376
_journal_paper_doi               10.1107/S160053680803701X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C6 H5 I O3 S, C4 H9 N O, H2 O'
_chemical_formula_moiety         'C6 H5 I O3 S, C4 H9 N O, H2 O'
_chemical_formula_sum            'C10 H16 I N O5 S'
_chemical_formula_weight         389.21
_chemical_melting_point          363
_chemical_name_systematic
;<i>N</i>,<i>N</i>-Dimethylacetamide--4-iodobenzenesulfonic acid--water
 (1/1/1)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   14.173(3)
_cell_length_b                   7.7480(15)
_cell_length_c                   13.272(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1457.4(5)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1490
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.352
_exptl_absorpt_correction_T_max  0.7988
_exptl_absorpt_correction_T_min  0.5389
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.533
_refine_diff_density_min         -2.422
_refine_ls_abs_structure_details 'Flack (1983), 7 Friedel pairs'
_refine_ls_abs_structure_Flack   0.13(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1490
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0627
_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^)+(0.1045P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                1096
_reflns_number_total             1490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2535.cif
_cod_data_source_block           I
_cod_database_code               2220221
_cod_database_fobs_code          2220221