#------------------------------------------------------------------------------
#$Date: 2016-01-06 05:51:58 +0200 (Wed, 06 Jan 2016) $
#$Revision: 173513 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/82/7118284.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_7118284
loop_
_publ_author_name
'Fischer, Dennis'
'Klapötke, Thomas M'
'Stierstorfer, Jörg'
_publ_section_title
;
 Tetranitratoethane.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              916
_journal_page_last               918
_journal_paper_doi               10.1039/c5cc09010e
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C2 H2 N4 O12'
_chemical_formula_sum            'C2 H2 N4 O12'
_chemical_formula_weight         274.08
_chemical_name_common            1,1,2,2-Tetranitratoethane
_chemical_name_systematic        1,1,2,2-Tetranitratoethane
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             05.02.2015
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_audit_update_record
;
2015-08-25 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.935(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5489(4)
_cell_length_b                   7.2995(3)
_cell_length_c                   8.3759(8)
_cell_measurement_reflns_used    821
_cell_measurement_temperature    173.05(10)
_cell_measurement_theta_max      32.6680
_cell_measurement_theta_min      4.8000
_cell_volume                     457.12(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
;
_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0628261000
_diffrn_orient_matrix_UB_12      0.0645456000
_diffrn_orient_matrix_UB_13      -0.0215480000
_diffrn_orient_matrix_UB_21      -0.0459161000
_diffrn_orient_matrix_UB_22      0.0023911000
_diffrn_orient_matrix_UB_23      -0.0797918000
_diffrn_orient_matrix_UB_31      -0.0543191000
_diffrn_orient_matrix_UB_32      0.0725853000
_diffrn_orient_matrix_UB_33      0.0218394000
_diffrn_radiation_collimation    0.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1801
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         4.41
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.9149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0406P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                1366
_reflns_number_total             1801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc09010e2.cif
_cod_data_source_block           kx066
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7118284
_cell_oxdiff_twin_number         2
_diffrn_oxdiff_twin_integration_method simultaneous
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
H1 H 0.3265(13) 0.0168(12) 0.5368(11) 0.019(2) Uiso 1 1 d
O1 O 0.41412(8) 0.20521(8) 0.39786(8) 0.02684(17) Uani 1 1 d
O4 O 0.36814(8) -0.09690(8) 0.33157(8) 0.02691(17) Uani 1 1 d
O2 O 0.21623(9) 0.29574(9) 0.56199(9) 0.03595(19) Uani 1 1 d
O6 O 0.15492(10) -0.21906(10) 0.16210(10) 0.0417(2) Uani 1 1 d
N1 N 0.29819(11) 0.33929(10) 0.45639(10) 0.0280(2) Uani 1 1 d
C1 C 0.40553(12) 0.02567(11) 0.46197(11) 0.0216(2) Uani 1 1 d
N2 N 0.17908(11) -0.11959(11) 0.27570(10) 0.0285(2) Uani 1 1 d
O5 O 0.07756(9) -0.03708(10) 0.34605(9) 0.0406(2) Uani 1 1 d
O3 O 0.30604(11) 0.48120(9) 0.38697(10) 0.0459(2) Uani 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 O1 N1 115.82(7) . .
C1 O4 N2 113.93(7) . .
O2 N1 O3 131.27(8) . .
O2 N1 O1 118.23(7) . .
O3 N1 O1 110.48(8) . .
O4 C1 O1 107.89(7) . .
O4 C1 C1 104.07(9) . 3_656
O1 C1 C1 107.18(9) . 3_656
O4 C1 H1 113.7(6) . .
O1 C1 H1 112.8(6) . .
C1 C1 H1 110.7(6) 3_656 .
O6 N2 O5 131.67(9) . .
O6 N2 O4 111.30(8) . .
O5 N2 O4 117.02(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.4212(11) .
O1 N1 1.4431(10) .
O4 C1 1.4100(11) .
O4 N2 1.4488(10) .
O2 N1 1.1904(11) .
O6 N2 1.1908(11) .
N1 O3 1.1934(10) .
C1 C1 1.5264(18) 3_656
C1 H1 0.925(10) .
N2 O5 1.1925(11) .
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
_geom_torsion_site_symmetry_4
C1 O1 N1 O2 6.13(11) .
C1 O1 N1 O3 -175.02(8) .
N2 O4 C1 O1 -86.91(8) .
N2 O4 C1 C1 159.46(8) 3_656
N1 O1 C1 O4 125.20(7) .
N1 O1 C1 C1 -123.26(9) 3_656
C1 O4 N2 O6 177.50(8) .
C1 O4 N2 O5 -1.37(10) .
loop_
_cell_oxdiff_twin_id
_cell_oxdiff_twin_matrix_11
_cell_oxdiff_twin_matrix_12
_cell_oxdiff_twin_matrix_13
_cell_oxdiff_twin_matrix_21
_cell_oxdiff_twin_matrix_22
_cell_oxdiff_twin_matrix_23
_cell_oxdiff_twin_matrix_31
_cell_oxdiff_twin_matrix_32
_cell_oxdiff_twin_matrix_33
1 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 1.0000 -0.0007 0.2499 0.0000 -1.0001 0.0003 0.0001 0.0003 -1.0001
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.6959 2511 1263
2 0.3041 2516 1263
