A new class of substituted 1,2,4-triazolo-1,3,4-thiadiazepines
Thomas, L. M.; Ramasubbu, N.; Bhandary, K. K.; Shirdhara, K.; Holla, B. S.; Acta Crystallographica Section C 50 (1994) 1608–1612; doi:10.1107/S0108270193013058

data_2010090
_publ_section_title
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 A new class of substituted 1,2,4-triazolo-1,3,4-thiadiazepines
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1608
_journal_page_last               1612
_journal_paper_doi               10.1107/S0108270193013058
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C23 H17 N5 O4 S1'
_chemical_formula_sum            'C23 H17 N5 O4 S'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_cell_setting           triclinic
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_atom_type_scat_source           'Cromer & Waber (1974)'
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_cell_angle_beta                 88.820(10)
_cell_angle_gamma                78.950(10)
_cell_formula_units_Z            2
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_cell_length_b                   7.6140(10)
_cell_length_c                   21.537(2)
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_cell_measurement_temperature    298
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     1086.9(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4598
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_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.63
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       'rectangular plate'
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_refine_ls_extinction_method     'Zachariasen (1967)'
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_reflns         3037
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_refine_ls_shift/esd_max         '0.73 (for H atoms)'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
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_reflns_number_observed          3037
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_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cr1075.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1086.8(7)
_cod_original_formula_sum        'C23 H17 N5 O4 S1'
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