Structure of 2,2,3,3-tetranitrobutane
Koh, L. L.; Sim, K. Y.; Huang, H. H.; Lam, Y. L.; Liang, E. P.; Acta Crystallographica Section B 51 (1995) 1097–1102; doi:10.1107/S0108768195009955

data_2101397
_publ_section_title
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 Structure of 2,2,3,3-tetranitrobutane
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1097
_journal_page_last               1102
_journal_paper_doi               10.1107/S0108768195009955
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C4 H6 N4 O8'
_chemical_formula_weight         238.1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                76.17(3)
_cell_angle_beta                 76.93(6)
_cell_angle_gamma                69.27(5)
_cell_formula_units_Z            2
_cell_length_a                   6.152(3)
_cell_length_b                   7.216(2)
_cell_length_c                   11.622(4)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    297
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      4.5
_cell_volume                     462.8(3)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1494
_diffrn_reflns_theta_max         24.0
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       '\c = 0.0007 (8)'
_refine_ls_extinction_method     F*=F[1+0.002\cF^2^/sin(2\q)]^-0.25^
_refine_ls_goodness_of_fit_obs   2.90
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1062
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.036
_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         0.050
_reflns_number_observed          1062
_reflns_number_total             1353
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            bk0023.cif
_cod_data_source_block           bk0023b
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=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_database_code               2101397