#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:49:01 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257680 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/96/7059604.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_7059604
loop_
_publ_author_name
'Yang, Rui'
'Dong, Zhen'
'Ye, Zhiwen'
_publ_section_title
;
 Exploration of low-melting energetic compounds: influence of substituents
 on melting points
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13576
_journal_page_last               13583
_journal_paper_doi               10.1039/D0NJ01166E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C3 H3 N7 O3'
_chemical_formula_sum            'C3 H3 N7 O3'
_chemical_formula_weight         185.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc24dgcd
_audit_creation_date             2019-09-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-16 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                99.722(5)
_cell_angle_beta                 96.581(5)
_cell_angle_gamma                103.924(5)
_cell_formula_units_Z            2
_cell_length_a                   5.1255(5)
_cell_length_b                   7.7153(7)
_cell_length_c                   9.3101(9)
_cell_measurement_reflns_used    2858
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.25
_cell_volume                     347.55(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.18
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8147
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_min         2.249
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0705 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.9219.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       block
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0441P)²+0.1258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1116
_reflns_number_total             1435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01166e2.cif
_cod_data_source_block           mo_0912_1_0m
_cod_depositor_comments
;Adding full bibliography for 7059603--7059606.cif.

 Adding full bibliography for 7059603--7059606.cif.
;
_cod_database_code               7059604
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.962
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 N005(H005)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.6072(2) 0.31908(16) 0.29756(13) 0.0172(3) Uani 1 1 d . . . . .
O002 O 0.2540(3) 0.13814(17) 0.13205(14) 0.0226(3) Uani 1 1 d . . . . .
O003 O 0.3096(3) 0.43115(18) 0.18853(15) 0.0265(3) Uani 1 1 d . . . . .
N004 N 0.8056(3) 0.22742(19) 0.59705(15) 0.0145(3) Uani 1 1 d . . . . .
N005 N 1.2401(3) 0.2496(2) 0.59769(15) 0.0161(3) Uani 1 1 d . . . . .
H005 H 1.413526 0.266424 0.632003 0.019 Uiso 1 1 calc R . . . .
N006 N 1.1291(3) 0.2105(2) 0.45235(16) 0.0169(3) Uani 1 1 d . . . . .
N007 N 0.3697(3) 0.2912(2) 0.19759(16) 0.0179(3) Uani 1 1 d . . . . .
N008 N 1.1119(3) 0.2904(2) 0.83331(16) 0.0206(4) Uani 1 1 d . . . . .
N009 N 0.9085(3) 0.2773(2) 0.89843(16) 0.0174(3) Uani 1 1 d . . . . .
N00A N 0.7507(3) 0.2705(2) 0.97205(17) 0.0259(4) Uani 1 1 d . . . . .
C00B C 1.0458(3) 0.2585(2) 0.68024(18) 0.0141(4) Uani 1 1 d . . . . .
C00C C 0.8697(3) 0.1985(2) 0.45733(18) 0.0146(4) Uani 1 1 d . . . . .
C00D C 0.6649(3) 0.1491(2) 0.32030(19) 0.0160(4) Uani 1 1 d . . . . .
H00A H 0.738866 0.094220 0.235424 0.019 Uiso 1 1 calc R . . . .
H00B H 0.497324 0.060663 0.332115 0.019 Uiso 1 1 calc R . . . .
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
_geom_angle_publ_flag
N007 O001 C00D 112.67(12) . . ?
C00B N004 C00C 101.86(14) . . ?
C00B N005 N006 109.54(13) . . ?
C00C N006 N005 102.59(13) . . ?
O002 N007 O001 118.82(13) . . ?
O003 N007 O001 112.56(14) . . ?
O003 N007 O002 128.62(15) . . ?
N009 N008 C00B 113.64(14) . . ?
N00A N009 N008 171.26(17) . . ?
N004 C00B N005 111.19(14) . . ?
N004 C00B N008 129.33(15) . . ?
N005 C00B N008 119.44(15) . . ?
N004 C00C C00D 123.73(15) . . ?
N006 C00C N004 114.81(15) . . ?
N006 C00C C00D 121.40(15) . . ?
O001 C00D C00C 105.67(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 N007 1.3934(18) . ?
O001 C00D 1.4557(19) . ?
O002 N007 1.2065(19) . ?
O003 N007 1.2049(19) . ?
N004 C00B 1.323(2) . ?
N004 C00C 1.373(2) . ?
N005 N006 1.360(2) . ?
N005 C00B 1.333(2) . ?
N006 C00C 1.318(2) . ?
N008 N009 1.257(2) . ?
N008 C00B 1.392(2) . ?
N009 N00A 1.116(2) . ?
C00C C00D 1.487(2) . ?
