Preparation and characterization of 3,5-dinitro-1H-1,2,4-triazole.
Haiges, R.; Bélanger-Chabot, G; Kaplan, S. M.; Christe, K. O.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7586–7594; doi:10.1039/c5dt00888c

data_7034616
_publ_section_title
;
 Preparation and characterization of 3,5-dinitro-1H-1,2,4-triazole.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7586
_journal_page_last               7594
_journal_paper_doi               10.1039/c5dt00888c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C40 H31 N15 O4 P2'
_chemical_formula_weight         847.74
_chemical_name_common            'DNT derivative from PNP DNT synth'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2014-06-21 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                70.424(2)
_cell_angle_beta                 72.600(2)
_cell_angle_gamma                83.653(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1121(11)
_cell_length_b                   12.5247(12)
_cell_length_c                   16.0476(16)
_cell_measurement_temperature    100.(2)
_cell_volume                     2007.9(3)
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL XS 2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48323
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         30.67
_diffrn_reflns_theta_min         1.40
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2012/1'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade/prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         12028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+1.6487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                7692
_reflns_number_total             12028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00888c2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7034616--7034621.cif.'
_cod_database_code               7034616
_shelx_res_checksum              62009