Experimental and theoretical charge density analysis of a bromoethyl sulfonium salt.
Ahmed, Maqsood; Yar, Muhammad; Nassour, Ayoub; Guillot, Benoit; Lecomte, Claude; Jelsch, Christian; The journal of physical chemistry. A 117 (2013) 14267–14275; doi:10.1021/jp410301d

data_1513217
_publ_section_title
;
 Experimental and theoretical charge density analysis of a bromoethyl
 sulfonium salt.
;
_journal_issue                   51
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              14267
_journal_page_last               14275
_journal_paper_doi               10.1021/jp410301d
_journal_volume                  117
_journal_year                    2013
_chemical_absolute_configuration -
_chemical_formula_moiety         'C14 H14 Br S, C F3 O3 S'
_chemical_formula_sum            'C15 H14 Br F3 O3 S2'
_chemical_formula_weight         443.289
_chemical_name_common
'Bromoethyl sulfonium trifluoromethanesulfonate'
_chemical_name_systematic
'Bromoethyl sulfonium trifluoromethanesulfonate'
_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           MoPro12
_cell_angle_alpha                90.
_cell_angle_beta                 97.989(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.7897(8)
_cell_length_b                   10.5840(6)
_cell_length_c                   13.6153(6)
_cell_measurement_temperature    100
_cell_volume                     1682.46(17)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.784
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.01807
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         45.29
_diffrn_reflns_theta_min         2.88
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.42
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         11048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w =1/[1.4*\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0114
_refine_ls_wR_factor_ref         0.0114
_reflns_number_gt                11048
_reflns_number_total             11048
_reflns_threshold_expression     >2.0sigma(I)
_iucr_refine_instructions_details ' '
_cod_data_source_file            jp410301d_si_002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'p 21/n'
_cod_database_code               1513217