Oxidation of [Li4{(NBut)3S}2]: a new route to sulfur triimides ‡
Fleischer, Roland; Freitag, Stefanie; Stalke, Dietmar; Journal of the Chemical Society, Dalton Transactions  (1998) 193–; doi:10.1039/a707085c

data_7027954
_publ_section_title
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 Oxidation of [Li4{(NBut)3S}2]: a new route to sulfur
 triimides&#x200A;&#x2021;
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_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              193
_journal_paper_doi               10.1039/a707085c
_journal_year                    1998
_chemical_formula_sum            'C24 H51 Br Li3 N3 O3 S'
_chemical_formula_weight         562.47
_space_group_IT_number           62
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_symmetry_space_group_name_Hall  '-P 2ac 2n'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 90.0000(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   14.6343(2)
_cell_length_b                   16.10630(10)
_cell_length_c                   13.9204(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.78
_cell_volume                     3281.10(7)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Siemens SHELXTL-Plus'
_computing_publication_material  'Siemens SHELXTL-Plus'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Stoe Huber Siemens CCD'
_diffrn_measurement_method       Phi-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_exptl_absorpt_correction_T_max  0.7151
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   'semi empirical'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         .328
_refine_diff_density_min         -.280
_refine_diff_density_rms         .046
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.353
_refine_ls_hydrogen_treatment    'riding model'
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_refine_ls_number_reflns         4239
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+2.1418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0964
_refine_ls_wR_factor_obs         0.0951
_reflns_number_observed          4026
_reflns_number_total             4239
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            c707085sup1.cif
_cod_data_source_block           tercel
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+2.1418P] where P=(Fo^2^+2Fc^2^)/3
' was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+2.1418P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7027954