Attempted Generation of the Thionylphosphazene Cation [NSO(NPCl2)2]+: Novel Reactivity and the Discovery of an Ambient Temperature Ring-Opening Polymerization Route to Poly(thionylphosphazenes)
Derek P. Gates; Mark Edwards; Louise M. Liable-Sands; Arnold L. Rheingold; Ian Manners; Journal of the American Chemical Society 120 (1998) 3249–3250; doi:10.1021/ja9740475

data_4116712
_publ_contact_author
;
     Dr. Ian Manners
     Chemistry Department
     University of Toronto
     80 St. George Street
     Toronto, Ontario M5S 3H6
     Canada
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_publ_contact_author_email       imanners@alchemy.chem.utoronto.ca
_publ_contact_author_fax         '416 978 6157'
_publ_contact_author_phone       '416 978 3566'
_publ_section_title
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 Attempted Generation of the Thionylphosphazene Cation [NSO(NPCl2)2]+:
 Novel Reactivity and the Discovery of an Ambient Temperature Ring-Opening
 Polymerization Route to Poly(thionylphosphazenes)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3249
_journal_page_last               3250
_journal_paper_doi               10.1021/ja9740475
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C4 H6 B Cl4 F6 N3 O6 P2 S2'
_chemical_formula_weight         584.79
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_atom_sites_solution_secondary   difmap
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_cell_length_a                   12.9815(12)
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_cell_length_c                   14.1406(15)
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_cell_volume                     2102.2(4)
_computing_cell_refinement       'Siemens P4'
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_computing_data_reduction        XSCANS
_computing_molecular_graphics    XP
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_computing_structure_refinement  'SHELXL-5.03 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.992
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -0.401
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_refine_ls_extinction_coef       0.0084(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_obs          0.0521
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_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1242P)^2^+0.3071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1786
_refine_ls_wR_factor_obs         0.1524
_reflns_number_observed          3321
_reflns_number_total             4472
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9740475.cif
_cod_data_source_block           ianl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1242P)^2^+0.3071P] 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^)+(0.1242P)^2^+0.3071P] 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        2102.2(3)
_cod_database_code               4116712