#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003330.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003330
loop_
_publ_author_name
'George, C.'
'Gilardi, R. D.'
'Zajac, Jnr, W. W.'
'Buzby, J. H.'
'Walters, T. R.'
_publ_section_title
;
 3,7-Dinitronoradamantane, C₉H₁₂N₂O₄, and
 3,7,9-Trinitronoradamantane, C₉H₁₁N₃O₆
;
_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       2θ-θ
_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\cF²/sin(2θ)]^-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/[σ²(F) + 0.00023F²]'
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,-z
x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) 1.0753(7) .2878(3) .4743(2) .042(1)
C(2) 1.1325(7) .1537(3) .4907(2) .043(1)
C(3) 1.1628(7) .1141(2) .3860(2) .036(1)
N(3) 1.1500(7) -.0226(2) .3699(2) .048(1)
O(3A) 1.1248(7) -.0888(2) .4391(2) .078(1)
O(3B) 1.1710(7) -.0583(2) .2876(2) .066(1)
C(4) 1.3501(7) .1637(3) .3517(2) .041(1)
C(5) 1.2992(7) .2978(3) .3304(2) .043(1)
C(6) 1.1297(7) .2771(3) .2634(2) .045(1)
C(7) 1.0151(7) .1919(3) .3258(2) .036(1)
N(7) .8735(7) .1161(2) .2719(2) .045(1)
O(7A) .8515(7) .1338(3) .1866(2) .078(1)
O(7B) .7855(7) .0407(2) .3187(2) .062(1)
C(8) .9159(7) .2704(3) .4032(2) .044(1)
C(9) 1.2291 .3611(3) .4228(2) .042(1)
N(9) 1.3917(7) .3860(3) .4914(2) .052(1)
O(9A) 1.5401(7) .4099(3) .4556(2) .084(1)
O(9B) 1.3618(7) .3886(3) .5770(2) .085(1)
H(1) 1.0481 .3314 .5330 .080
H(2A) 1.0349 .1072 .5210 .080
H(2B) 1.2446 .1470 .5282 .080
H(4A) 1.3934 .1219 .2948 .080
H(4B) 1.4431 .1582 .4014 .080
H(5A) 1.3993 .3467 .3050 .080
H(6A) 1.1651 .2388 .2037 .080
H(6B) 1.0653 .3526 .2501 .080
H(8A) .8133 .2270 .4319 .080
H(8B) .8726 .3473 .3776 .080
H(9A) 1.1737 .4375 .4033 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(8) 100.3(3) yes
C(8) C(1) C(9) 107.7(3) yes
C(2) C(3) N(3) 114.2(2) yes
N(3) C(3) C(4) 110.9(3) yes
N(3) C(3) C(7) 114.1(3) yes
C(3) N(3) O(3A) 118.6(3) yes
O(3A) N(3) O(3B) 124.8(3) yes
C(4) C(5) C(6) 99.5(3) yes
C(6) C(5) C(9) 107.9(3) yes
C(3) C(7) C(6) 105.3(4) yes
C(6) C(7) N(7) 114.8(3) yes
C(6) C(7) C(8) 108.0(3) yes
C(7) N(7) O(7A) 119.1(3) yes
O(7A) N(7) O(7B) 124.0(4) yes
C(1) C(9) C(5) 112.9(3) yes
C(5) C(9) N(9) 110.3(2) yes
C(9) N(9) O(9B) 118.7(4) yes
C(2) C(1) C(9) 111.8(4) yes
C(1) C(2) C(3) 99.6(2) yes
C(2) C(3) C(4) 108.8(3) yes
C(2) C(3) C(7) 104.6(3) yes
C(4) C(3) C(7) 103.6(3) yes
C(3) N(3) O(3B) 116.5(3) yes
C(3) C(4) C(5) 100.8(3) yes
C(4) C(5) C(9) 110.1(2) yes
C(5) C(6) C(7) 100.0(3) yes
C(3) C(7) N(7) 114.6(3) yes
C(3) C(7) C(8) 103.7(2) yes
N(7) C(7) C(8) 109.7(4) yes
C(7) N(7) O(7B) 116.9(3) yes
C(1) C(8) C(7) 99.9(4) yes
C(1) C(9) N(9) 110.6(3) yes
C(9) N(9) O(9A) 117.2(3) yes
O(9A) N(9) O(9B) 123.9(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.531(5) yes
C(1) C(9) 1.536(5) yes
C(3) N(3) 1.506(4) yes
C(3) C(7) 1.591(6) yes
N(3) O(3B) 1.213(4) yes
C(5) C(6) 1.545(6) yes
C(6) C(7) 1.509(5) yes
C(7) C(8) 1.543(5) yes
N(7) O(7B) 1.220(5) yes
N(9) O(9A) 1.202(7) yes
C(1) C(8) 1.520(6) yes
C(2) C(3) 1.528(4) yes
C(3) C(4) 1.523(7) yes
N(3) O(3A) 1.212(4) yes
C(4) C(5) 1.532(5) yes
C(5) C(9) 1.537(4) yes
C(7) N(7) 1.506(5) yes
N(7) O(7A) 1.207(4) yes
C(9) N(9) 1.527(5) yes
N(9) O(9B) 1.204(4) yes
