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_7050117
_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         'C13 H18 I1 N1 O6 S1'
_chemical_formula_sum            'C13 H18 I N O6 S'
_chemical_formula_weight         443.26
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-06-10
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 105.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.878(4)
_cell_length_b                   8.135(11)
_cell_length_c                   13.873(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     1727(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        27.532
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.663
_diffrn_standards_decay_%        60.70
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.001
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_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
Azimutal absorption correction (North et al, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.87
_refine_ls_abs_structure_details 'Flack, 1219 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.06(15)
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3036
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_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000331
_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:
32.2 34.5 21.1
;
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1261
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3036
_reflns_number_total             4255
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   3.31
_oxford_diffrn_Wilson_scale      12.00
_oxford_refine_ls_scale          0.2833(3)
_oxford_structure_analysis_title 'SHELXL on TEXSAN'
_cod_data_source_file            b506573a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1727(2)
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        'C13 H18 I1 N1 O6 S1'
_cod_database_code               7050117