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_7027956
_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 I Li3 N3 O4 S'
_chemical_formula_weight         625.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.18(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.931(3)
_cell_length_b                   22.650(7)
_cell_length_c                   14.841(3)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     3295.5(16)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Siemens-Stoe AED'
_diffrn_measurement_method       'profile data from 2theta/omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8770
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_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.535
_refine_diff_density_rms         .117
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.100
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_refine_ls_restrained_S_obs      1.048
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_obs          0.0680
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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^)+( 0.0972P)^2^+5.7144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1915
_refine_ls_wR_factor_obs         0.1696
_reflns_number_observed          3225
_reflns_number_total             4319
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            c707085sup1.cif
_cod_data_source_block           iod
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w=1/[s^2^(Fo^2^)+( 0.0972P)^2^+5.7144P] 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^)+( 0.0972P)^2^+5.7144P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3295.4(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7027956