#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:11:04 +0100 (Sat 04 de Feb de 2017) $
#$Revision: 191714 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/59/7055913.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_7055913
loop_
_publ_author_name
'Yu, Qiong'
'Cheng, Guangbin'
'Ju, Xuehai'
'Lu, Chunxu'
'Lin, Qiuhan'
'Yang, Hongwei'
_publ_section_title
;
 Compounds based on 3-amino-4-(5-methyl-1,2,4-oxadiazol-3-yl)furazan as
 insensitive energetic materials
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1202
_journal_paper_doi               10.1039/C6NJ03333D
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C H7 N4, C5 H3 N6 O4'
_chemical_formula_sum            'C6 H10 N10 O4'
_chemical_formula_weight         286.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-03 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                73.271(3)
_cell_angle_beta                 80.987(3)
_cell_angle_gamma                65.449(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0321(8)
_cell_length_b                   8.2137(8)
_cell_length_c                   10.1222(9)
_cell_measurement_reflns_used    1313
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      3.07
_cell_volume                     581.19(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0562
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5545
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2109
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0426
_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)+(0.0479P)²+0.0945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                1463
_reflns_number_total             2109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj03333d2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055909--7055913.cif.
;
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7055913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_refinement_flags
C1 C 0.5698(3) 0.8090(3) 0.3601(2) 0.0182(5) Uani 1 1 d .
C2 C 0.5984(3) 0.6644(3) 0.4861(2) 0.0174(5) Uani 1 1 d .
C3 C 0.7459(3) 0.4813(3) 0.5207(2) 0.0183(5) Uani 1 1 d .
C4 C 0.8973(3) 0.2148(3) 0.6322(2) 0.0209(5) Uani 1 1 d .
C5 C 0.9764(3) 0.0323(3) 0.7305(2) 0.0289(6) Uani 1 1 d .
H5A H 0.9432 0.0462 0.8252 0.043 Uiso 1 1 calc R
H5B H 1.1101 -0.0183 0.7170 0.043 Uiso 1 1 calc R
H5C H 0.9282 -0.0519 0.7146 0.043 Uiso 1 1 calc R
C6 C 0.2601(3) 0.5347(3) -0.0146(2) 0.0195(5) Uani 1 1 d .
N1 N 0.4184(3) 0.9503(3) 0.37652(18) 0.0229(5) Uani 1 1 d .
N2 N 0.4651(3) 0.7186(3) 0.57543(18) 0.0222(5) Uani 1 1 d .
N3 N 0.6837(3) 0.7804(3) 0.24415(18) 0.0245(5) Uani 1 1 d .
N4 N 0.6740(3) 0.9308(3) 0.14582(18) 0.0242(5) Uani 1 1 d .
N5 N 0.8836(3) 0.4238(3) 0.43495(19) 0.0263(5) Uani 1 1 d .
N6 N 0.7479(3) 0.3555(3) 0.64510(18) 0.0200(5) Uani 1 1 d .
N7 N 0.2713(3) 0.5628(3) -0.1519(2) 0.0283(5) Uani 1 1 d D
H7A H 0.332(3) 0.629(3) -0.200(2) 0.034 Uiso 1 1 d D
H7B H 0.273(4) 0.474(3) -0.187(2) 0.034 Uiso 1 1 d D
N8 N 0.2112(3) 0.4000(3) 0.06123(19) 0.0225(5) Uani 1 1 d D
H8 H 0.204(3) 0.317(3) 0.027(2) 0.027 Uiso 1 1 d D
N9 N 0.2029(3) 0.3693(3) 0.20588(19) 0.0258(5) Uani 1 1 d D
H9A H 0.087(2) 0.391(3) 0.234(2) 0.031 Uiso 1 1 d D
H9B H 0.275(3) 0.254(2) 0.239(2) 0.031 Uiso 1 1 d D
N10 N 0.2892(3) 0.6434(3) 0.04488(19) 0.0250(5) Uani 1 1 d D
H10A H 0.279(3) 0.620(3) 0.1350(16) 0.030 Uiso 1 1 d D
H10B H 0.320(3) 0.732(3) -0.009(2) 0.030 Uiso 1 1 d D
O1 O 0.3511(2) 0.8943(2) 0.51070(15) 0.0248(4) Uani 1 1 d .
O2 O 0.7676(3) 0.9054(2) 0.03637(16) 0.0364(5) Uani 1 1 d .
O3 O 0.5837(2) 1.0915(2) 0.15991(16) 0.0312(4) Uani 1 1 d .
O4 O 0.9878(2) 0.2432(2) 0.50970(15) 0.0279(4) 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
N1 C1 N3 130.3(2)
N1 C1 C2 108.5(2)
N3 C1 C2 121.0(2)
N2 C2 C1 109.4(2)
N2 C2 C3 120.69(19)
C1 C2 C3 129.9(2)
N5 C3 N6 115.1(2)
N5 C3 C2 122.42(19)
N6 C3 C2 122.5(2)
N6 C4 O4 113.2(2)
N6 C4 C5 129.2(2)
O4 C4 C5 117.6(2)
C4 C5 H5A 109.5
C4 C5 H5B 109.5
H5A C5 H5B 109.5
C4 C5 H5C 109.5
H5A C5 H5C 109.5
H5B C5 H5C 109.5
N10 C6 N8 120.1(2)
N10 C6 N7 121.2(2)
N8 C6 N7 118.6(2)
C1 N1 O1 105.09(17)
C2 N2 O1 105.89(18)
N4 N3 C1 116.1(2)
O3 N4 O2 120.15(19)
O3 N4 N3 123.37(19)
O2 N4 N3 116.4(2)
C3 N5 O4 102.82(17)
C4 N6 C3 102.35(19)
C6 N7 H7A 117.7(16)
C6 N7 H7B 118.1(16)
H7A N7 H7B 116(2)
C6 N8 N9 118.25(18)
C6 N8 H8 122.8(16)
N9 N8 H8 117.9(16)
N8 N9 H9A 107.3(16)
N8 N9 H9B 107.1(17)
H9A N9 H9B 111(2)
C6 N10 H10A 117.4(16)
C6 N10 H10B 117.2(15)
H10A N10 H10B 125(2)
N2 O1 N1 111.14(15)
C4 O4 N5 106.48(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.315(3)
C1 N3 1.383(3)
C1 C2 1.443(3)
C2 N2 1.301(3)
C2 C3 1.461(3)
C3 N5 1.304(3)
C3 N6 1.378(3)
C4 N6 1.296(3)
C4 O4 1.346(3)
C4 C5 1.480(3)
C5 H5A 0.9800
C5 H5B 0.9800
C5 H5C 0.9800
C6 N10 1.320(3)
C6 N8 1.321(3)
C6 N7 1.337(3)
N1 O1 1.402(2)
N2 O1 1.377(2)
N3 N4 1.326(3)
N4 O3 1.253(2)
N4 O2 1.256(2)
N5 O4 1.412(2)
N7 H7A 0.875(15)
N7 H7B 0.889(15)
N8 N9 1.408(3)
N8 H8 0.867(15)
N9 H9A 0.885(15)
N9 H9B 0.872(15)
N10 H10A 0.875(15)
N10 H10B 0.874(15)
