1,2-Diacetyl-4-phenyl-1,2,4-triazolidine-3,5-dione
Singh, P.; Izydore, R. A.; Acta Crystallographica Section C 52 (1996) 1817–1820; doi:10.1107/S0108270196000947

data_2005182
_publ_section_title
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 1,2-Diacetyl-4-phenyl-1,2,4-triazolidine-3,5-dione
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1817
_journal_page_last               1820
_journal_paper_doi               10.1107/S0108270196000947
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H11 N3 O4'
_chemical_formula_weight         261.24
_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                103.94(3)
_cell_angle_beta                 92.10(3)
_cell_angle_gamma                97.31(3)
_cell_formula_units_Z            6
_cell_length_a                   11.002(4)
_cell_length_b                   12.962(5)
_cell_length_c                   13.643(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      10
_cell_volume                     1868.4(13)
_diffrn_measurement_device       'Siemens R3m/\m'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         29
_diffrn_standards_decay_%        2.3
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_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_exptl_crystal_description       'thin plate'
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_refine_ls_extinction_coef       1.3E-6(4)
_refine_ls_extinction_method     Zachariasen
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_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     647
_refine_ls_number_reflns         4346
_refine_ls_R_factor_obs          0.067
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.001F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.078
_reflns_number_observed          4346
_reflns_number_total             9947
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            sz1002.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.001F~o~^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^(F~o~)+0.001F~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        1868.0(10)
_cod_database_code               2005182