Trimethylsulfonium Bromide
Svensson, P. H.; Kloo, L.; Acta Crystallographica Section C 52 (1996) 2580–2581; doi:10.1107/S0108270196006610

data_2005445
_publ_contact_author
;
Dr Lars Kloo
Department of Chemistry
University of Lund
PO 124
S-22100 Lund
Sweden
;
_publ_section_title
;
 Trimethylsulfonium Bromide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2580
_journal_page_last               2581
_journal_paper_doi               10.1107/S0108270196006610
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C3 H9 S 1+, Br 1-'
_chemical_formula_sum            'C3 H9 Br S'
_chemical_formula_weight         157.07
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 92.45(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.766(1)
_cell_length_b                   7.460(1)
_cell_length_c                   7.267(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.60
_cell_measurement_theta_min      2.15
_cell_volume                     312.30(15)
_computing_cell_refinement       'CELDIM (CAD4 Version)'
_computing_data_collection       'CAD4-Express (Enraf-Nonius, 1992)'
_computing_data_reduction
'TEXSAN: PROCESS (Molecular Structure Corporation, 1993) '
_computing_publication_material  TEXSAN
_computing_structure_refinement  'TEXSAN: LS'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            751
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        -1.8
_diffrn_standards_interval_count '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.789
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type
;
empirical via \y-scans (CAD4-Express; Enraf-Nonius, 1992)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             156.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.540
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         499
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0250
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
w =  4F~o~^2^/\s^2^(F~o~^2^),
\s^2^(F~o~^2^) based on counting statistics
;
_refine_ls_wR_factor_obs         0.0260
_reflns_number_observed          499
_reflns_number_total             686
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1364.cif
_cod_data_source_block           PER_T
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        312.30(10)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2005445