#------------------------------------------------------------------------------
#$Date: 2022-05-12 04:39:41 +0300 (Thu, 12 May 2022) $
#$Revision: 275356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/89/2108969.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_2108969
loop_
_publ_author_name
'Aree, Thammarat'
'McMonagle, Charles J.'
'Michalchuk, Adam A. L.'
'Chernyshov, Dmitry'
_publ_section_title
;
 Low-frequency lattice vibrations from atomic displacement parameters of
 α-FOX-7, a high energy density material
;
_journal_coeditor_code           WU5002
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622002700
_journal_volume                  78
_journal_year                    2022
_chemical_formula_moiety         'C2 H4 N4 O4'
_chemical_formula_sum            'C2 H4 N4 O4'
_chemical_formula_weight         148.079
_chemical_name_systematic        1,1-Diamino-2,2-dinitroethylene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     notdet
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4987(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.91650(10)
_cell_length_b                   6.50720(10)
_cell_length_c                   11.2575(2)
_cell_measurement_reflns_used    2136
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.7980
_cell_measurement_theta_min      2.8130
_cell_volume                     506.648(14)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.3 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
olex2.refine 1.3 (Bourhis et al.,  2015)
;
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.8936
_diffrn_measured_fraction_theta_max 0.6639
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  'BM01 ESRF 2M 20210501'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.66418
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4699
_diffrn_reflns_theta_full        23.4849
_diffrn_reflns_theta_max         32.88
_diffrn_reflns_theta_min         3.22
_diffrn_source
;
European Synchrotron Radiation Facility (ESRF), BM01 - The Swiss-Norwegian
Beamlines
;
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_description       block
_exptl_crystal_F_000             304.164
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.2129
_refine_diff_density_min         -0.2238
_refine_ls_goodness_of_fit_ref   1.0408
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1539
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.0081
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0386P)²+0.1667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                1394
_reflns_number_total             1539
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            wu5002sup1.cif
_cod_data_source_block           120
_cod_database_code               2108969
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
O O12 0.58066(8) 0.69956(10) 0.58105(6) 0.01732(15) Uani 1.000000
O O11 0.52197(8) 0.55566(9) 0.75044(6) 0.01438(15) Uani 1.000000
O O22 0.19504(9) 0.66467(10) 0.83676(6) 0.01611(15) Uani 1.000000
O O21 -0.02034(8) 0.55436(9) 0.71293(6) 0.01508(15) Uani 1.000000
N N12 0.14239(9) 0.62514(9) 0.73420(6) 0.01092(15) Uani 1.000000
N N11 0.46442(9) 0.64208(10) 0.65832(6) 0.01126(15) Uani 1.000000
N N22 -0.00450(9) 0.75484(10) 0.51000(7) 0.01292(16) Uani 1.000000
H H22a -0.053(2) 0.808(3) 0.4317(14) 0.035(4) Uani 1.000000
H H22b -0.098(2) 0.701(3) 0.5675(15) 0.032(4) Uani 1.000000
N N21 0.29806(10) 0.80106(11) 0.43832(7) 0.01515(16) Uani 1.000000
H H21a 0.244(2) 0.853(3) 0.3616(13) 0.036(4) Uani 1.000000
H H21b 0.440(2) 0.798(3) 0.4468(15) 0.030(4) Uani 1.000000
C C2 0.18554(10) 0.74011(10) 0.52568(7) 0.01062(17) Uani 1.000000
C C1 0.26663(10) 0.66729(11) 0.63695(7) 0.01069(16) Uani 1.000000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H custom 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
C custom 0.00280 0.00140 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
O custom 0.00970 0.00540 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
N custom 0.00560 0.00290 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
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_3
_geom_angle
_geom_angle_publ_flag
O21 N12 O22 . . 121.25(7) ?
C1 N12 O22 . . 120.24(6) ?
C1 N12 O21 . . 118.47(6) ?
O11 N11 O12 . . 120.95(6) ?
C1 N11 O12 . . 118.76(7) ?
C1 N11 O11 . . 120.22(7) ?
N21 C2 N22 . . 117.93(7) ?
C1 C2 N22 . . 120.94(8) ?
C1 C2 N21 . . 121.09(7) ?
N11 C1 N12 . . 116.20(6) ?
C2 C1 N12 . . 119.76(6) ?
C2 C1 N11 . . 123.99(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O12 N11 . 1.2470(10) ?
O11 N11 . 1.2422(8) ?
O22 N12 . 1.2347(8) ?
O21 N12 . 1.2376(8) ?
N12 C1 . 1.4243(12) ?
N11 C1 . 1.3966(9) ?
N22 C2 . 1.3282(9) ?
N21 C2 . 1.3204(12) ?
C2 C1 . 1.4477(10) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O12 N11 C1 N12 . . . . -171.76(7) ?
O12 N11 C1 C2 . . . . 5.64(8) ?
O11 N11 C1 N12 . . . . 11.38(8) ?
O11 N11 C1 C2 . . . . -171.22(7) ?
O22 N12 C1 N11 . . . . 34.41(7) ?
O22 N12 C1 C2 . . . . -143.10(7) ?
O21 N12 C1 N11 . . . . -147.74(7) ?
O21 N12 C1 C2 . . . . 34.75(7) ?
N12 C1 C2 N22 . . . . -4.70(8) ?
N12 C1 C2 N21 . . . . 172.76(7) ?
N11 C1 C2 N22 . . . . 177.99(7) ?
N11 C1 C2 N21 . . . . -4.55(9) ?
