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_2010089
_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         'C22 H14 Cl1 N5 O4 S1'
_chemical_formula_sum            'C22 H14 Cl N5 O4 S'
_chemical_formula_weight         479.90
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 99.61(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.444(5)
_cell_length_b                   12.6640(10)
_cell_length_c                   10.9960(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     2120.4(7)
_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  0.033
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4508
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        -3.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.87
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_description       'rectangular plates'
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_refine_diff_density_min         -0.203
_refine_ls_extinction_method     'Zachariassen (1967)'
_refine_ls_goodness_of_fit_obs   1.36
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     355
_refine_ls_number_reflns         2947
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          2947
_reflns_number_total             4337
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cr1075.cif
_cod_data_source_block           TD1
_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 
;
_cod_original_cell_volume        2120.4(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C22 H14 Cl1 N5 O4 S1'
_cod_database_code               2010089