2,3-Bis(dibromomethyl)-1-(phenylsulfonyl)-1<i>H</i>-indole
Rinderspacher, Alison; Gribble, Gordon W.; Jasinski, Jerry P.; Acta Crystallographica Section E 63 (2007) o666–o668; doi:10.1107/S1600536807000554

data_2212155
_publ_section_title
;
 2,3-Bis(dibromomethyl)-1-(phenylsulfonyl)-1<i>H</i>-indole
;
_journal_coeditor_code           FL2083
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o666
_journal_page_last               o668
_journal_paper_doi               10.1107/S1600536807000554
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H11 Br4 N1 O2 S1'
_chemical_formula_moiety         'C16 H11 Br4 N1 O2 S1'
_chemical_formula_sum            'C16 H11 Br4 N O2 S'
_chemical_formula_weight         600.95
_chemical_name_systematic
;
2,3-Bis(dibromomethyl)-1-(phenylsulfonyl)-1H-indole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 91.5878(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5701(3)
_cell_length_b                   17.3004(6)
_cell_length_c                   10.9621(4)
_cell_measurement_reflns_used    7015
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1814.26(11)
_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      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.047
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24244
_diffrn_reflns_theta_full        29.657
_diffrn_reflns_theta_max         30.263
_diffrn_reflns_theta_min         2.433
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.997
_exptl_absorpt_correction_T_max  0.06
_exptl_absorpt_correction_T_min  0.03
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.04
_refine_ls_extinction_coef       8.2(7)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.001242
_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 7.56, 7.82 and 2.08
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0422
_refine_ls_wR_factor_gt          0.0354
_refine_ls_wR_factor_ref         0.0422
_reflns_number_gt                3962
_reflns_number_total             5383
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            fl2083.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/c'
_cod_original_formula_sum        'C16 H11 Br4 N1 O2 S1'
_cod_database_code               2212155
_cod_database_fobs_code          2212155