Structure of 5,7-dinitro-2,1,3-benzoxadiazol-4-yl phenyl diketone
Ramm, M.; Kind, J.; Niclas, H.-J.; Acta Crystallographica Section C 49 (1993) 1779–1781; doi:10.1107/S0108270193001659

data_2001305
_publ_section_title
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 Structure of 5,7-dinitro-2,1,3-benzoxadiazol-4-yl phenyl diketone
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1779
_journal_page_last               1781
_journal_paper_doi               10.1107/S0108270193001659
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H6 N4 O7'
_chemical_formula_weight         342.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'Enraf-Nonius Molen'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.270(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.9413(8)
_cell_length_b                   7.4340(10)
_cell_length_c                   10.686(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.6
_cell_measurement_theta_min      10.1
_cell_volume                     696.60(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2307
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.126
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.25
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     250
_refine_ls_number_reflns         1993
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.03
_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         0.042
_reflns_number_observed          1993
_reflns_number_total             2061
_reflns_observed_criterion       F~o~>2\s(F~o~)
_cod_data_source_file            sh1037.cif
_cod_data_source_block           sh1037_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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 
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_cod_original_cell_volume        696.6(3)
_cod_database_code               2001305