Structure of 2-methoxycarbonyl-1,4-dinitrocubane
Ammon, H. L.; Bashir-Hashemi, A.; Acta Crystallographica Section C 49 (1993) 1641–1643; doi:10.1107/S0108270193001489

data_2001390
_publ_section_title
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 Structure of 2-methoxycarbonyl-1,4-dinitrocubane
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1641
_journal_page_last               1643
_journal_paper_doi               10.1107/S0108270193001489
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H8 N2 O6'
_chemical_formula_weight         252.18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.484(3)
_cell_length_b                   22.325(3)
_cell_length_c                   6.9870(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      7.9
_cell_volume                     2103.3(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_limit_h_min
'h,k,l's generated to maintain 0 <= \c <= 90\%'
_diffrn_reflns_number            2732
_diffrn_reflns_theta_max         72.05
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    1.18
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       1.82E-6(6)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_obs   1.50
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     381
_refine_ls_number_reflns         1570
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          1570
_reflns_number_total             2414
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1046.cif
_cod_data_source_block           cr1046_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2103.0(10)
_cod_database_code               2001390