Polymorphism, phase transformation and energetic properties of 3-nitro-1,2,4-triazole
Zhang, Pengcheng; Zhao, Xiuxiu; Du, Yao; Gozin, Michael; Li, Shenghua; Pang, Siping; RSC Advances 8 (2018) 24627–; doi:10.1039/C8RA04116D

data_7231120
_publ_section_title
;
 Polymorphism, phase transformation and energetic properties of
 3-nitro-1,2,4-triazole
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              24627
_journal_paper_doi               10.1039/C8RA04116D
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C2 H2 N4 O2'
_chemical_formula_sum            'C2 H2 N4 O2'
_chemical_formula_weight         114.08
_chemical_melting_point          544
_chemical_name_systematic        3-Nitro-1,2,4-triazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_date             2015-06-17
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2018-06-10 deposited with the CCDC.
2018-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.082(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.7895(6)
_cell_length_b                   10.0707(8)
_cell_length_c                   9.9645(5)
_cell_measurement_reflns_used    1364
_cell_measurement_temperature    101.8
_cell_measurement_theta_max      29.3720
_cell_measurement_theta_min      3.3853
_cell_volume                     843.11(10)
_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
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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
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      101.8
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   30.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8965 -119.0000  -89.0000 39

  2 omega  -33.00   37.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8965  -37.0000 -120.0000 70

  3 omega  -49.00  -19.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8965  -37.0000   30.0000 30

  4 omega   10.00   88.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8965   37.0000 -150.0000 78
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0622081000
_diffrn_orient_matrix_UB_12      0.0476463000
_diffrn_orient_matrix_UB_13      0.0151208000
_diffrn_orient_matrix_UB_21      -0.0565335000
_diffrn_orient_matrix_UB_22      0.0512002000
_diffrn_orient_matrix_UB_23      -0.0254417000
_diffrn_orient_matrix_UB_31      -0.0078303000
_diffrn_orient_matrix_UB_32      0.0085637000
_diffrn_orient_matrix_UB_33      0.0683336000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3486
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.39
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90060
_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            white
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol &ethyl acetate & hydroxylamine'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0209(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0318
_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/[\s^2^(Fo^2^)+(0.0337P)^2^+0.1383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                1439
_reflns_number_total             1660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra04116d2.cif
_cod_data_source_block           exp_3371
_cod_original_cell_volume        843.10(10)
_cod_database_code               7231120
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32