Intra- and intermolecular interactions in the solid state structure of 2-iodylbenzenesulfonamides: a heptacoordinated organic iodine(v) compound
Koposov, Alexey Y.; Nemykin, Victor N.; Zhdankin, Viktor V.; New Journal of Chemistry 29 (2005) 998–; doi:10.1039/b506573a

data_7050116
_publ_section_title
;
 Intra- and intermolecular interactions in the solid state structure of
 2-iodylbenzenesulfonamides: a heptacoordinated organic iodine(v)
 compound
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              998
_journal_paper_doi               10.1039/b506573a
_journal_volume                  29
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C10 H12 I1 N1 O6 S1'
_chemical_formula_sum            'C10 H12 I N O6 S'
_chemical_formula_weight         401.18
_chemical_name_common            Alex-3
_space_group_IT_number           1
_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
_audit_creation_date             05-06-14
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                101.53(3)
_cell_angle_beta                 96.26(3)
_cell_angle_gamma                100.54(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5196(15)
_cell_length_b                   8.1049(16)
_cell_length_c                   11.426(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      15
_cell_volume                     663.1(3)
_computing_cell_refinement       WinAFC
_computing_data_collection       'Rigaku AFC-7R'
_computing_data_reduction        'TeXsan 1.10b'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3026
_diffrn_reflns_theta_full        27.458
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_min         2.623
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.594
_exptl_absorpt_correction_T_max  0.9993
_exptl_absorpt_correction_T_min  0.5778
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.66
_refine_diff_density_min         -4.10
_refine_ls_abs_structure_details 'Flack, 95 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.42(13)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9737
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         2931
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.003641
_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/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
35.0 55.6 28.0 7.70
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1524
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1514
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                2931
_reflns_number_total             3026
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   3.15
_oxford_diffrn_Wilson_scale      10.46
_oxford_refine_ls_scale          0.3076(8)
_oxford_structure_analysis_title 'sulf3 in P 1'
_cod_data_source_file            b506573a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C10 H12 I1 N1 O6 S1'
_cod_database_code               7050116