Structure of 1,1,5,5-tetranitro-[4]peristylane. Structure solution from molecular packing analysis
Ammon, H. L.; Du, Z.; Holden, J. R.; Paquette, L. A.; Acta Crystallographica Section B 50 (1994) 216–220; doi:10.1107/S0108768193009279

data_2101112
_publ_section_title
;
 Structure of 1,1,5,5-tetranitro-[4]peristylane. Structure solution
 from molecular packing analysis
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              216
_journal_page_last               220
_journal_paper_doi               10.1107/S0108768193009279
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H12 N4 O8'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
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_atom_type_scat_source           'IntTabIV pp155-175'
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_cell_angle_gamma                90
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_cell_length_b                   11.6240(10)
_cell_length_c                   8.2310(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      7.4
_cell_volume                     671.98(14)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  '0.030 for 78 pairs'
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         60.0
_diffrn_standards_decay_%        '-2.8 -> 0.7% <-1.8%>'
_diffrn_standards_interval_time  60
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_exptl_absorpt_coefficient_mu    1.20
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_exptl_crystal_colour            colorless
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_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.7
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     228
_refine_ls_number_reflns         730
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          730
_reflns_number_total             1054
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1059.cif
_cod_data_source_block           cr1059a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        671.7(8)
_cod_database_code               2101112