1,4-Bis(dinitromethyl)cubane
Deschamps, Jeffrey R.; Moriarty, R. M.; Gilardi, Richard D.; Acta Crystallographica Section E 57 (2001) o149–o150; doi:10.1107/S1600536801001374

data_2200155
_publ_section_title
;
 1,4-Bis(dinitromethyl)cubane
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o149
_journal_page_last               o150
_journal_paper_doi               10.1107/S1600536801001374
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C10 H8 N4 O8'
_chemical_formula_weight         312.20
_chemical_name_common            1,4-bis(dinitromethyl)cubane
_chemical_name_systematic
;
1,4-bis(dinitromethyl)cubane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.043(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2481(4)
_cell_length_b                   7.1112(3)
_cell_length_c                   16.1263(7)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      31.36
_cell_measurement_theta_min      5.56
_cell_volume                     1273.87(9)
_computing_cell_refinement       'Bruker XSCANS (Bruker, 1994)'
_computing_data_collection       'Bruker XSCANS (Bruker, 1994)'
_computing_data_reduction        'Bruker XPREP (Bruker, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .054
_diffrn_reflns_av_sigmaI/netI    .0507
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3788
_diffrn_reflns_reduction_process 'XSCANS and XPREP'
_diffrn_reflns_theta_full        58.24
_diffrn_reflns_theta_max         58.24
_diffrn_reflns_theta_min         3.98
_diffrn_standards_decay_%        6.75
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  .927
_exptl_absorpt_correction_T_min  .539
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(XPREP; Siemens, 1994)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .46
_exptl_crystal_size_min          .06
_refine_diff_density_max         .416
_refine_diff_density_min         -.255
_refine_ls_extinction_coef       .0091(10)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_gt           .050
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0782P)^2^+0.7744P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .139
_reflns_number_gt                1636
_reflns_number_total             1790
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cv6001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200155
_cod_database_fobs_code          2200155