2,3-Diiodo-1-(phenylsulfonyl)-1<i>H</i>-indole
Rinderspacher, Alison; Gribble, Gordon W.; Butcher, Ray J.; Jasinski, Jerry P.; Acta Crystallographica Section E 63 (2007) o671–o672; doi:10.1107/S1600536807000578

data_2212159
_publ_section_title
;
 2,3-Diiodo-1-(phenylsulfonyl)-1<i>H</i>-indole
;
_journal_coeditor_code           FL2087
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o671
_journal_page_last               o672
_journal_paper_doi               10.1107/S1600536807000578
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H9 I2 N1 O2 S1'
_chemical_formula_moiety         'C14 H9 I2 N1 O2 S1'
_chemical_formula_sum            'C14 H9 I2 N O2 S'
_chemical_formula_weight         509.11
_chemical_name_systematic
;
2,3-Diiodo-1-(phenylsulfonyl)-1H-indole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 109.550(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4680(15)
_cell_length_b                   11.9852(18)
_cell_length_c                   12.4945(19)
_cell_measurement_reflns_used    3872
_cell_measurement_temperature    100
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1477.2(4)
_computing_cell_refinement       'SAINT-NT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Apex2'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9300
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         28.416
_diffrn_reflns_theta_min         2.206
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.398
_exptl_absorpt_correction_T_max  0.5899
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.72
_refine_diff_density_min         -1.53
_refine_ls_extinction_coef       6.2(16)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9451
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.000294
_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-(\dF/6\sF)^2^]^2^
A~i~ are:
37.8 38.0 29.3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0820
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                2422
_reflns_number_total             3407
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            fl2087.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H9 I2 N1 O2 S1'
_cod_database_code               2212159
_cod_database_fobs_code          2212159