#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/30/2103076.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_2103076
loop_
_publ_author_name
'Meents, Alke'
'Dittrich, Birger'
'Thome, Volker'
'Johnas, Simone K.'
'Weckert, Edgar'
_publ_section_title
;
 Charge-density studies of energetic materials: CL-20 and FOX-7
;
_journal_coeditor_code           BS5048
_journal_date_accepted           2007-11-01
_journal_date_recd_electronic    2007-05-19
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              42
_journal_page_last               49
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768107055292
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'C2 H4 N4 O4'
_chemical_formula_weight         148.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90.4850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9220(10)
_cell_length_b                   6.5010(10)
_cell_length_c                   11.2620(10)
_cell_measurement_temperature    100
_cell_volume                     506.77(12)
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measurement_device_type  'Beamline E2; HASYLAB-DESY'
_diffrn_measurement_method       'rotation photographs'
_diffrn_radiation_type           synchrotron
_diffrn_reflns_av_R_equivalents  2.7
_diffrn_reflns_number            143788
_diffrn_reflns_theta_full        33.6
_diffrn_reflns_theta_max         33.6
_exptl_absorpt_coefficient_mu    0.78
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.9410(10)
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.0511
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         5329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = 1/[s²(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0266
_reflns_number_gt                5329
_reflns_number_total             6093
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            bs5048.cif
_cod_data_source_block           FOX7
_cod_original_cell_volume        506.771
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2103076
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
1/2-X,1/2+Y,1/2-Z
-X,-Y,-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
_atom_site_occupancy
O(11) 0.19465(3) 0.33585(3) 0.337060(10) 0.012 1
O(12) -0.02049(2) 0.44648(3) 0.212860(10) 0.012 1
O(21) 0.58078(2) 0.30104(3) 0.081000(10) 0.013 1
O(22) 0.52188(2) 0.44511(3) 0.250780(10) 0.011 1
N(11) 0.14219(2) 0.37539(2) 0.234300(10) 0.008 1
N(12) 0.46434(2) 0.35837(3) 0.158330(10) 0.008 1
N(21) -0.00504(3) 0.24524(3) 0.010100(10) 0.01 1
N(22) 0.29804(3) 0.19871(3) -0.061820(10) 0.012 1
C(1) 0.26649(2) 0.33329(3) 0.137210(10) 0.008 1
C(2) 0.18528(3) 0.25991(3) 0.025590(10) 0.008 1
H(11) -0.05872 0.20059 -0.0691 0.019 1
H(12) -0.09554 0.3016 0.07155 0.02 1
H(21) 0.23363 0.15195 -0.13755 0.021 1
H(22) 0.44262 0.20052 -0.05163 0.021 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(11) N(11) O(12) 1_555 1_555 1_555 121.260(18) yes
O(11) N(11) C(1) 1_555 1_555 1_555 120.268(17) yes
O(12) N(11) C(1) 1_555 1_555 1_555 118.439(15) yes
O(21) N(12) O(22) 1_555 1_555 1_555 120.938(19) yes
O(21) N(12) C(1) 1_555 1_555 1_555 118.940(15) yes
O(22) N(12) C(1) 1_555 1_555 1_555 120.045(17) yes
C(2) N(21) H(11) 1_555 1_555 1_555 119.646(18) yes
C(2) N(21) H(12) 1_555 1_555 1_555 120.328(16) yes
H(11) N(21) H(12) 1_555 1_555 1_555 119.161(18) yes
C(2) N(22) H(21) 1_555 1_555 1_555 117.496(19) yes
C(2) N(22) H(22) 1_555 1_555 1_555 120.274(17) yes
H(21) N(22) H(22) 1_555 1_555 1_555 122.230(18) yes
N(11) C(1) N(12) 1_555 1_555 1_555 116.397(14) yes
N(11) C(1) C(2) 1_555 1_555 1_555 119.709(15) yes
N(12) C(1) C(2) 1_555 1_555 1_555 123.840(15) yes
N(21) C(2) N(22) 1_555 1_555 1_555 118.074(18) yes
N(21) C(2) C(1) 1_555 1_555 1_555 120.811(16) yes
N(22) C(2) C(1) 1_555 1_555 1_555 121.070(17) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O(11) N(11) 1_555 1_555 1.2370(2) yes
O(12) N(11) 1_555 1_555 1.2391(2) yes
O(21) N(12) 1_555 1_555 1.2486(2) yes
O(22) N(12) 1_555 1_555 1.2464(2) yes
N(11) C(1) 1_555 1_555 1.4237(2) yes
N(12) C(1) 1_555 1_555 1.3976(2) yes
N(21) C(2) 1_555 1_555 1.3308(2) yes
N(21) H(11) 1_555 1_555 1.00611(16) yes
N(21) H(12) 1_555 1_555 1.00641(19) yes
N(22) C(2) 1_555 1_555 1.3227(2) yes
N(22) H(21) 1_555 1_555 1.00608(17) yes
N(22) H(22) 1_555 1_555 1.0064(2) yes
C(1) C(2) 1_555 1_555 1.4532(2) yes
