3,7-Dinitronoradamantane, C~9~H~12~N~2~O~4~, and 3,7,9-Trinitronoradamantane, C~9~H~11~N~3~O~6~
George, C.; Gilardi, R. D.; Zajac, Jnr, W. W.; Buzby, J. H.; Walters, T. R.; Acta Crystallographica Section C 51 (1995) 703–706; doi:10.1107/S0108270194011868

data_2003330
_publ_section_title
;
 3,7-Dinitronoradamantane, C~9~H~12~N~2~O~4~, and
 3,7,9-Trinitronoradamantane, C~9~H~11~N~3~O~6~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              703
_journal_page_last               706
_journal_paper_doi               10.1107/S0108270194011868
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'W. Zajac, Villanova Univ.'
_chemical_formula_sum            'C9 H11 N3 O6'
_chemical_formula_weight         257.2
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.169(1)
_cell_length_b                   10.875(1)
_cell_length_c                   13.842(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      32
_cell_measurement_theta_min      25
_cell_volume                     1079.2(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1012
_diffrn_reflns_theta_max         60.0
_diffrn_standards_decay_%        '0.022% (random)'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.17
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.11
_refine_ls_extinction_coef       '\c = 0.041(3)'
_refine_ls_extinction_method
'empirical, isotropic; F = F[1 + 0.002\cF^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_obs   1.83
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     163
_refine_ls_number_reflns         831
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00023F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          831
_reflns_number_total             878
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            cr1141.cif
_cod_data_source_block           cr1141b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00023F^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) +
0.00023F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1079.1(3)
_cod_database_code               2003330