#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:02:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180488 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/57/7215701.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_7215701
loop_
_publ_author_name
'Su, Zhiyong'
'Liu, Xiangyu'
'Yang, Qi'
'Zhang, Sheng'
'Wei, Qing'
'Xie, Gang'
'Chen, Sanping'
'Gao, Shengli'
_publ_section_title
;
 Intermolecular interaction influenced energy and sensitivity of highly
 energetic salts: structure and physicochemical properties
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              4245
_journal_paper_doi               10.1039/c4ce00259h
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C2 H7 N7 O6'
_chemical_formula_weight         225.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.051(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.559(3)
_cell_length_b                   8.9163(17)
_cell_length_c                   6.7232(13)
_cell_measurement_reflns_used    1129
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      3.01
_cell_volume                     811.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4292
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0430
_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)+(0.0520P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                1129
_reflns_number_total             1635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00259h2.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7215701
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
O1 O 0.46489(12) 1.00656(17) 0.7176(3) 0.0493(5) Uani 1 1 d
O2 O 0.32927(11) 0.95625(19) 0.5520(3) 0.0553(5) Uani 1 1 d
O3 O 0.42200(11) 0.77767(17) 0.6727(2) 0.0511(5) Uani 1 1 d
N1 N 0.40600(12) 0.91311(19) 0.6458(3) 0.0350(5) Uani 1 1 d
O4 O 0.02644(12) -0.04432(17) 0.2819(3) 0.0568(6) Uani 1 1 d
O5 O 0.03362(12) 0.19355(17) 0.2648(3) 0.0642(6) Uani 1 1 d
O6 O 0.15582(11) 0.07088(17) 0.3978(3) 0.0491(5) Uani 1 1 d
N2 N 0.07062(12) 0.07520(18) 0.3149(3) 0.0344(5) Uani 1 1 d
N3 N 0.21894(13) 0.3511(2) 0.4456(3) 0.0355(5) Uani 1 1 d
H3 H 0.1967(16) 0.264(3) 0.433(3) 0.049(8) Uiso 1 1 d
N4 N 0.15954(13) 0.47367(19) 0.3958(3) 0.0340(5) Uani 1 1 d
H4 H 0.0968(18) 0.458(3) 0.339(3) 0.057(8) Uiso 1 1 d
N5 N 0.29656(13) 0.5532(2) 0.5361(3) 0.0295(5) Uani 1 1 d
H5 H 0.338(2) 0.614(3) 0.584(4) 0.062(9) Uiso 1 1 d
N6 N 0.37453(14) 0.3206(3) 0.6126(3) 0.0416(5) Uani 1 1 d
H6A H 0.3734(17) 0.230(3) 0.598(3) 0.042(7) Uiso 1 1 d
H6B H 0.431(2) 0.364(3) 0.672(4) 0.080(9) Uiso 1 1 d
N7 N 0.17820(16) 0.7348(2) 0.4245(3) 0.0410(5) Uani 1 1 d
H7A H 0.1112(18) 0.756(3) 0.365(3) 0.052(7) Uiso 1 1 d
H7B H 0.2168(19) 0.805(3) 0.461(4) 0.058(9) Uiso 1 1 d
C1 C 0.30132(14) 0.4015(2) 0.5353(3) 0.0288(5) Uani 1 1 d
C2 C 0.20821(15) 0.5959(2) 0.4496(3) 0.0289(5) 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
O1 N1 O3 119.77(18)
O1 N1 O2 119.60(18)
O3 N1 O2 120.60(18)
O5 N2 O4 120.83(17)
O5 N2 O6 120.57(17)
O4 N2 O6 118.58(17)
C1 N3 N4 107.95(17)
C1 N3 H3 130.9(15)
N4 N3 H3 120.3(15)
C2 N4 N3 108.06(17)
C2 N4 H4 132.3(15)
N3 N4 H4 119.6(15)
C1 N5 C2 108.62(17)
C1 N5 H5 128.5(19)
C2 N5 H5 122.8(19)
C1 N6 H6A 119.3(17)
C1 N6 H6B 121.8(17)
H6A N6 H6B 119(2)
C2 N7 H7A 120.1(14)
C2 N7 H7B 118.5(18)
H7A N7 H7B 121(2)
N6 C1 N3 126.7(2)
N6 C1 N5 125.66(19)
N3 C1 N5 107.61(17)
N7 C2 N4 126.8(2)
N7 C2 N5 125.4(2)
N4 C2 N5 107.70(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 N1 1.234(2)
O2 N1 1.248(2)
O3 N1 1.239(2)
O4 N2 1.237(2)
O5 N2 1.209(2)
O6 N2 1.256(2)
N3 C1 1.320(3)
N3 N4 1.388(3)
N3 H3 0.84(2)
N4 C2 1.314(3)
N4 H4 0.92(2)
N5 C1 1.355(3)
N5 C2 1.358(3)
N5 H5 0.83(3)
N6 C1 1.312(3)
N6 H6A 0.82(3)
N6 H6B 0.93(3)
N7 C2 1.312(3)
N7 H7A 0.99(2)
N7 H7B 0.84(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O6 0.84(2) 1.82(2) 2.655(2) 176(2) .
N3 H3 O5 0.84(2) 2.51(2) 3.072(2) 125.7(19) .
N4 H4 O4 0.92(2) 1.82(2) 2.737(2) 172(2) 2
N4 H4 O5 0.92(2) 2.55(2) 3.126(2) 120.6(18) .
N5 H5 O3 0.83(3) 1.93(3) 2.752(2) 171(3) .
N6 H6A O1 0.82(3) 2.46(3) 3.122(3) 139(2) 1_545
N6 H6A O2 0.82(3) 2.53(3) 3.327(3) 167(2) 1_545
N6 H6B O1 0.93(3) 2.01(3) 2.920(3) 166(2) 2_646
N6 H6B O3 0.93(3) 2.34(3) 3.069(2) 136(2) 2_646
N7 H7A O4 0.99(2) 2.18(2) 2.970(2) 135.9(19) 1_565
N7 H7A O5 0.99(2) 2.18(2) 3.101(3) 154.4(19) 2
N7 H7B O2 0.84(3) 2.10(3) 2.940(3) 172(3) .
N7 H7B O6 0.84(3) 2.54(3) 3.016(3) 117(2) 1_565
