SN versus S+N-: An Experimental and Theoretical Charge Density Study
D. Leusser; J. Henn; N. Kocher; B. Engels; D. Stalke; Journal of the American Chemical Society 126 (2004) 1781–1793; doi:10.1021/ja038941+

data_4112230
_publ_contact_author             'Prof. Dr. Dietmar Stalke'
_publ_contact_author_email       dstalke@chemie.uni-wuerzburg.de
_publ_section_title
;
 SN versus S+N-: An Experimental and Theoretical Charge Density Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1781
_journal_page_last               1793
_journal_paper_doi               10.1021/ja038941+
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C12 H27 N3 S'
_chemical_formula_weight         245.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.5150(10)
_cell_angle_beta                 77.5710(10)
_cell_angle_gamma                60.5540(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3228(3)
_cell_length_b                   9.3455(3)
_cell_length_c                   10.6675(3)
_cell_measurement_reflns_used    7829
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.5
_cell_volume                     761.52(4)
_computing_cell_refinement       'SAINT-NT V5/6.0'
_computing_data_collection       'SMART-NT V5.6'
_computing_data_reduction        'SAINT-NT V5/6.0'
_computing_molecular_graphics    'SHELXTL-NT V5.1'
_computing_publication_material  'SHELXTL-NT V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker Smart Apex with D8-Goniometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents
'0.0287 (low angle batch), 0.0307 (high angle batch)'
_diffrn_reflns_av_sigmaI/netI
'0.0101 (low angle batch), 0.0284 (high angle batch)'
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number
'17996 (low angle batch), 44864 (high angle batch)'
_diffrn_reflns_theta_full        54.19
_diffrn_reflns_theta_max         54.19
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'MULABS implemented in PLATON'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_description       blocks
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         18250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                14949
_reflns_number_total             18250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0389412Bsi20031008_100620.cif
_cod_data_source_block           stern
_cod_database_code               4112230