#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003329.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003329
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	703
_journal_page_last    	706
_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~
;
_chemical_formula_sum    	'C9 H12 N2 O4'
_chemical_formula_weight    	212.2
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	6.718(2)
_cell_length_b    	12.270(4)
_cell_length_c    	13.273(4)
_cell_angle_alpha    	64.19(2)
_cell_angle_beta    	81.76(2)
_cell_angle_gamma    	89.25(2)
_cell_volume    	973.3(5)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.448
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'Mo K\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	9
_cell_measurement_theta_max    	13
_exptl_absorpt_coefficient_mu    	0.12
_cell_measurement_temperature    	295
_exptl_crystal_description    	'Irregular'
_exptl_crystal_size_max    	0.35
_exptl_crystal_size_mid    	0.25
_exptl_crystal_size_min    	0.10
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Colorless'
_chemical_compound_source    	'W. Zajac, Villanova Univ.'
_diffrn_measurement_device    	'Siemens R3m/V'
_diffrn_measurement_method    	'2\q-\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	3539
_reflns_number_total    	2563
_reflns_number_observed    	1870
_reflns_observed_criterion    	F>3\s(F)
_diffrn_reflns_av_R_equivalents    	0.016
_diffrn_reflns_theta_max    	23.0
_diffrn_reflns_limit_h_min    	-7
_diffrn_reflns_limit_h_max    	2
_diffrn_reflns_limit_k_min    	-13
_diffrn_reflns_limit_k_max    	13
_diffrn_reflns_limit_l_min    	-14
_diffrn_reflns_limit_l_max    	14
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	97
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	'0.032% (linear)'
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.050
_refine_ls_wR_factor_obs    	0.048
_refine_ls_goodness_of_fit_obs    	1.68
_refine_ls_number_reflns    	1870
_refine_ls_number_parameters    	272
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F) + 0.00023F^2^]'
_refine_ls_shift/esd_max    	0.06
_refine_diff_density_max    	0.28
_refine_diff_density_min    	-0.19
_refine_ls_extinction_method    	
;empirical, isotropic; F = F[1 + 0.002\cF^2^/sin(2\q)]^-1/4^
;
_refine_ls_extinction_coef    	'\c = 0.015(4)'
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    C(1) .4869(6) .0793(3) .2432(3) .056(2)
    C(2) .5979(6) .1114(3) .3207(3) .054(2)
    C(3) .5005(5) .2282(3) .3073(3) .039(2)
    N(3) .5066(5) .2598(3) .4050(3) .051(2)
    O(3A) .4516(5) .3588(3) .3933(2) .083(2)
    O(3B) .5632(5) .1859(3) .4903(2) .088(2)
    C(4) .5940(6) .3308(3) .1941(3) .054(2)
    C(5) .4832(6) .3036(3) .1143(3) .059(2)
    C(6) .2663(6) .3022(3) .1678(3) .059(2)
    C(7) .2764(5) .2098(3) .2881(3) .040(2)
    N(7) .1163(5) .2196(3) .3756(3) .055(2)
    O(7A) .1118(5) .1462(3) .4733(3) .087(2)
    O(7B) -.0004(5) .3009(3) .3445(3) .095(2)
    C(8) .2692(6) .0835(3) .2935(3) .057(2)
    C(9) .5323(6) .1781(3) .1206(3) .062(2)
    C(11) .0609(5) .3307(3) -.3812(3) .049(2)
    C(12) .1431(6) .2151(3) -.2993(3) .050(2)
    C(13) .0355(5) .2095(3) -.1879(3) .033(1)
    N(13) .1380(5) .1371(2) -.0870(2) .043(1)
    O(13A) .0588(4) .1308(2) .0052(2) .056(1)
    O(13B) .2914(4) .0860(2) -.0995(2) .065(1)
    C(14) -.1830(5) .1621(3) -.1688(3) .048(2)
    C(15) -.2720(5) .2771(3) -.2488(3) .049(2)
    C(16) -.2089(5) .3661(3) -.2042(3) .047(2)
    C(17) .0153(5) .3475(3) -.2110(2) .033(1)
    N(17) .1173(5) .3819(2) -.1335(2) .045(1)
    O(17A) .2971(4) .3652(2) -.1330(2) .060(1)
    O(17B) .0176(5) .4256(3) -.0770(2) .075(2)
    C(18) .1158(5) .4184(3) -.3343(3) .046(2)
    C(19) -.1702(6) .3172(3) -.3719(3) .058(2)
    H(1) .5211 .0043 .2405 .080
    H(2A) .7403 .1244 .2946 .080
    H(2B) .5735 .0502 .3976 .080
    H(4A) .7369 .3254 .1788 .080
    H(4B) .5660 .4091 .1907 .080
    H(5) .5157 .3592 .0356 .080
    H(6A) .1723 .2759 .1338 .080
    H(6B) .2322 .3801 .1638 .080
    H(8A) .2359 .0218 .3699 .080
    H(8B) .1756 .0763 .2482 .080
    H(9A) .6725 .1792 .0925 .080
    H(9B) .4522 .1602 .0748 .080
    H(11) .1125 .3549 -.4597 .080
    H(12A) .1060 .1461 -.3101 .080
    H(12B) .2869 .2219 -.3049 .080
    H(14A) -.2453 .1356 -.0916 .080
    H(14B) -.1932 .0973 -.1902 .080
    H(15) -.4137 .2700 -.2501 .080
    H(16A) -.2726 .3441 -.1279 .080
    H(16B) -.2367 .4481 -.2518 .080
    H(18A) .2590 .4294 -.3402 .080
    H(18B) .0599 .4958 -.3709 .080
    H(19A) -.2024 .2574 -.3963 .080
    H(19B) -.2192 .3936 -.4195 .080