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_4320888
_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_sum            'C57 H38 Cl2 F12 N8 O4 S4'
_chemical_formula_weight         1326.11
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_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_date             1999-11-23
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                105.765(11)
_cell_angle_beta                 93.610(15)
_cell_angle_gamma                88.877(16)
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_cell_length_a                   12.647(3)
_cell_length_b                   19.137(3)
_cell_length_c                   12.5498(17)
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_cell_measurement_temperature    170
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_computing_publication_material  'teXsan (MSC, 1995)'
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_diffrn_reflns_limit_k_max       24
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0.00
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;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colorless
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            ic991314u_5.cif
_cod_data_source_block           4b
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' 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) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2917.2(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C57 H38 Cl2 F12 N8 O4 S4 '
_cod_database_code               4320888