A Derivative of 1,3,4-Oxadiazole
Wang, X.; Wang, W.; Liu, H.-X.; Tan, M.-Y.; Li, M.; Acta Crystallographica Section C 51 (1995) 1585–1587; doi:10.1107/S010827019400510X

data_2003729
_publ_section_title
;
 A Derivative of 1,3,4-Oxadiazole
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1585
_journal_page_last               1587
_journal_paper_doi               10.1107/S010827019400510X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'recrystallization from methanol'
_chemical_formula_moiety         'C13 H9 Cl1 N4 O1'
_chemical_formula_sum            'C13 H9 Cl N4 O'
_chemical_formula_weight         272.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 95.86(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.080(2)
_cell_length_b                   14.245(1)
_cell_length_c                   12.072(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      24
_cell_measurement_theta_min      12
_cell_volume                     1211.2(5)
_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  0.036
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1687
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.80
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_density_meas      1.55
_exptl_crystal_description       cubic
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.88
_refine_ls_hydrogen_treatment
'All H-atom parameters refined with B~iso~ = 4 \%A^2^'
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1416
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.240
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4(F~o~)^2^/[\s(F~o~)^2^]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          1416
_reflns_number_total             1610
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            ab1133.cif
_cod_data_source_block           ab1133a
_cod_depositor_comments
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The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1211.1(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13 H9 Cl1 N4 O1'
_cod_database_code               2003729