Trimethylsulfonium 1-amino-6-fluoro-2,3,4,5,7,8,9,10,11,12-decaiodo-1-carba-<i>closo</i>-dodecaborate
Finze, Maik; Reiss, Guido J.; Acta Crystallographica Section E 68 (2012) o640–; doi:10.1107/S1600536812004424

data_2233975
_publ_section_title
;
 Trimethylsulfonium
 1-amino-6-fluoro-2,3,4,5,7,8,9,10,11,12-decaiodo-1-carba-<i>closo</i>-dodecaborate
;
_journal_coeditor_code           RU2027
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o640
_journal_paper_doi               10.1107/S1600536812004424
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C3 H9 S +, C H2 B11 F I10 N -'
_chemical_formula_sum            'C4 H11 B11 F I10 N S'
_chemical_formula_weight         1512.11
_chemical_name_systematic
;
Trimethylsulfonium 1-amino-6-fluoro-2,3,4,5,7,8,9,10,11,12-decaiodo-
1-carba-<i>closo</i>-dodecaborate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.1750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.06720(10)
_cell_length_b                   16.7057(2)
_cell_length_c                   17.5574(2)
_cell_measurement_reflns_used    35017
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      34.0145
_cell_measurement_theta_min      2.9922
_cell_volume                     2948.26(6)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2011)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 16.2711
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Equatorial mounted graphite monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30584
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    10.586
_exptl_absorpt_correction_T_max  0.204
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2009),
based on expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.7883
_exptl_crystal_size_mid          0.2756
_exptl_crystal_size_min          0.2016
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.613
_refine_ls_extinction_coef       0.000548(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.312
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0140P)^2^+16.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                5282
_reflns_number_total             5482
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ru2027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233975
_cod_database_fobs_code          2233975