6-Benzylidene-2-(2-chlorophenyl)thiazolo[3,2-<i>b</i>]-1,2,4-triazol-5(6<i>H</i>)-one
Özbey, Süheyla; Kendi, Engin; Tozkoparan, Birsen; Ertan, Mevlüt; Acta Crystallographica Section C 55 (1999) 1939–1941; doi:10.1107/S0108270199009816

data_2009120
_publ_section_title
6-Benzylidene-2-(2-chlorophenyl)thiazolo[3,2-<i>b</i>]-1,2,4-triazol-5(6<i>H</i>)-one
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1939
_journal_page_last               1941
_journal_paper_doi               10.1107/S0108270199009816
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C17 H10 Cl N3 O S'
_chemical_formula_sum            'C17 H10 Cl N3 O S'
_chemical_formula_weight         339.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 112.610(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.7410(10)
_cell_length_b                   12.3870(10)
_cell_length_c                   12.196(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.13
_cell_measurement_theta_min      10.11
_cell_volume                     1497.9(3)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'MolEN (Fair, 1990) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'LSFM in MolEN'
_computing_structure_solution    'SIR in MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5830
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.90
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2742
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F^2^) + (0.02F)^2^ + 0.6]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.045
_reflns_number_observed          2864
_reflns_number_total             3848
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            fr1204.cif
_cod_data_source_block           ertan3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F^2^) + (0.02F)^2^ +
0.6]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 1/[\s(F^2^) +
(0.02F)^2^ + 0.6]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009120