Eight- and 16-Membered Cyanuric-Sulfanuric Ring Systems: C2N4S2→ C2N3S Ring Contraction
Tristram Chivers; Monica P. Gibson; Masood Parvez; Ignacio Vargas-Baca; Inorganic Chemistry 39 (2000) 1697–1704; doi:10.1021/ic991314u

data_4320884
_publ_contact_author
;
    Masood Parvez
    Department of Chemistry
    University of Calgary
    2500 University Drive N.W.
    Calgary, Alberta, Canada T2N 1N4  
;
_publ_contact_author_email       ' parvez@ucalgary.ca '
_publ_contact_author_fax         ' (403)289-9488 '
_publ_contact_author_phone       ' (403)220-5348 '
_publ_section_title
;
 Eight- and 16-Membered Cyanuric-Sulfanuric Ring Systems:
 C2N4S2\\rightarrow C2N3S Ring Contraction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1697
_journal_page_last               1704
_journal_paper_doi               10.1021/ic991314u
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C22 H13 F6 N3 O S'
_chemical_formula_sum            'C22 H13 F6 N3 O S'
_chemical_formula_weight         481.41
_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
_cell_angle_alpha                107.9999(19)
_cell_angle_beta                 105.796(2)
_cell_angle_gamma                94.300(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4667(8)
_cell_length_b                   11.3406(12)
_cell_length_c                   13.5470(14)
_cell_measurement_reflns_used    2717
_cell_measurement_temperature    193(2)
_cell_volume                     1033.79(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'ORTEP-1.05 for WindowsNT'
_computing_publication_material  'WinGX 1.62'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5129
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        '< 0.1'
_diffrn_standards_number         '50 phi-scan frames,end of data collection'
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.9729
_exptl_absorpt_correction_type   'Gaussian integration'
_exptl_absorpt_process_details
;(a) W. R. Busing and H. A. Levy, Acta Crystallogr. 1957,
     10, 180-182.
 (b) P. Coppens, L. Leiserowitz and D. Rabinovich, Acta 
     Crystallogr. 1965, 18, 1035-1038. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                2309
_reflns_number_total             3890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991314u_1.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4320884