An efficient chemical fixation of nitric oxide: convenient and practical synthesis of 1,2,3-oxadiazole 3-oxides.
Sugihara, Takumichi; Kuwahara, Kimiko; Wakabayashi, Akihito; Takao, Hiroko; Imagawa, Hiroshi; Nishizawa, Mugio; Chemical communications (Cambridge, England)  (2004) 216–217; doi:10.1039/b311382e

data_7102418
_publ_section_title
;
 An efficient chemical fixation of nitric oxide: convenient and
 practical synthesis of 1,2,3-oxadiazole 3-oxides.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              216
_journal_page_last               217
_journal_paper_doi               10.1039/b311382e
_journal_year                    2004
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C11 H12 N2 O3 '
_chemical_formula_sum            'C11 H12 N2 O3'
_chemical_formula_weight         220.228
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.563(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6130(4)
_cell_length_b                   8.9250(5)
_cell_length_c                   22.154(2)
_cell_measurement_temperature    298
_cell_volume                     1104.60(13)
_computing_cell_refinement       Scalepack(HKL)
_computing_data_collection       'DIP Image plate'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device       'DIP Image plate'
_diffrn_measurement_method       IP
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.00146
_diffrn_orient_matrix_UB_12      0.08370
_diffrn_orient_matrix_UB_13      -0.15716
_diffrn_orient_matrix_UB_21      0.02326
_diffrn_orient_matrix_UB_22      -0.09627
_diffrn_orient_matrix_UB_23      -0.05149
_diffrn_orient_matrix_UB_31      -0.04404
_diffrn_orient_matrix_UB_32      -0.00639
_diffrn_orient_matrix_UB_33      -0.00795
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            1973
_diffrn_reflns_theta_full        25.78
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0881P)^2^+0.1238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                1417
_reflns_number_total             1863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311382e.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c        '
_cod_original_formula_sum        'C11 H12 N2 O3 '
_cod_database_code               7102418