4-(5-Methyl-1,3,4-oxadiazol-2-yl)-1,3-phenylene Diacetate
Vencato, I.; Gallardo, H.; Meyer, E.; Acta Crystallographica Section C 52 (1996) 2301–2303; doi:10.1107/S0108270196004039

data_2005315
_publ_contact_author
;
    Dr Ivo Vencato
    Depto. F\'isica - UFSC
    88040 - 900 Florian\'opolis, SC
    Brazil
;
_publ_section_title
;
 4-(5-Methyl-1,3,4-oxadiazol-2-yl)-1,3-phenylene Diacetate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2301
_journal_page_last               2303
_journal_paper_doi               10.1107/S0108270196004039
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C13 H12 N2 O5'
_chemical_formula_weight         276.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.924(7)
_cell_angle_beta                 100.118(6)
_cell_angle_gamma                101.45(1)
_cell_formula_units_Z            2
_cell_length_a                   5.6286(7)
_cell_length_b                   10.257(1)
_cell_length_c                   12.0111(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.73
_cell_measurement_theta_min      8.72
_cell_volume                     650.72(11)
_computing_cell_refinement       'MolEN   (Fair, 1990)'
_computing_data_collection       'CAD4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN   (Fair, 1990)'
_computing_molecular_graphics    'ORTEX (McArdle, 1994)'
_computing_publication_material
;
 SHELXL-93 (Sheldrick, 1993). The calculations were performed on
 DEC 3000 AXP and PC/486 computers
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2546
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        -3.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.188
_refine_ls_extinction_coef       0.0187(16)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.083
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_hydrogen_treatment
;
H atoms riding (except on C10, C10'), U's refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         0.467
_refine_ls_shift/esd_mean        0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0806P)^2^+0.1652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1421
_refine_ls_wR_factor_obs         0.1230
_reflns_number_observed          1873
_reflns_number_total             2294
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1339.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0806P)^2^+0.1652P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0806P)^2^+0.1652P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        650.70(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2005315