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_2101396
_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
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 101.32(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.224(13)
_cell_length_b                   10.344(13)
_cell_length_c                   14.55(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.3
_cell_measurement_theta_min      3.3
_cell_volume                     919(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  0.0185
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1788
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       '\c = 0.0021 (4)'
_refine_ls_extinction_method     F*=F[1+0.002\cF^2^/sin(2\q)]^-0.25^
_refine_ls_goodness_of_fit_obs   1.52
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     164
_refine_ls_number_reflns         982
_refine_ls_R_factor_obs          0.0403
_refine_ls_shift/esd_max         0.042
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0421
_reflns_number_observed          982
_reflns_number_total             1632
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            bk0023.cif
_cod_data_source_block           bk0023a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0002F^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^2^(F) +
0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2101396