2-(2-Thiazolylhydrazono)indan-1,3-dione
Özbey, S.; Temel, A.; Özgün, B. H.; Ertan, N.; Acta Crystallographica Section C 53 (1997) 113–116; doi:10.1107/S0108270196011742

data_2005874
_publ_section_title
;
 2-(2-Thiazolylhydrazono)indan-1,3-dione
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              113
_journal_page_last               116
_journal_paper_doi               10.1107/S0108270196011742
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C12 H7 N3 O2 S'
_chemical_formula_weight         257.27
_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_type_scat_source           IntTabIV
_cell_angle_alpha                77.41(1)
_cell_angle_beta                 86.14(1)
_cell_angle_gamma                80.28(1)
_cell_formula_units_Z            4
_cell_length_a                   5.377(1)
_cell_length_b                   10.488(1)
_cell_length_c                   20.320(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     1101.8(3)
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN version of ORTEP (Fair, 1990)'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM (Fair, 1990)'
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4486
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.29
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.93
_refine_ls_hydrogen_treatment
;
All H atoms were found from a difference map and refined isotropically
;
_refine_ls_number_parameters     381
_refine_ls_number_reflns         2547
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          2547
_reflns_number_total             3561
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ka1205.cif
_cod_data_source_block           thiazolylhydrazone
_cod_depositor_comments
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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(F)^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(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1101.7(3)
_cod_database_code               2005874