Insight into the structural and energetic features of substituted triazolofurazans
Balabanova, Sofya P.; Voronin, Alexey A.; Churakov, Alexandr M.; Klenov, Michael S.; Fedyanin, Ivan V.; Pivkina, Alla N.; Meerov, Dmitry B.; Kon'kova, Tatiana S.; Matyushin, Yurii N.; Strelenko, Yurii A.; Erokhin, Kirill S.; Zelenov, Victor P.; Tartakovsky, Vladimir A.; CrystEngComm 26 (2024) 3349–3362; doi:10.1039/D4CE00329B

data_7248781
_publ_section_title
;
 Insight into the structural and energetic features of substituted
 triazolofurazans
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3349
_journal_page_last               3362
_journal_paper_doi               10.1039/D4CE00329B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C2 N5 O, H4 N'
_chemical_formula_sum            'C2 H4 N6 O'
_chemical_formula_weight         128.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           53
_space_group_name_Hall           '-P 2ac 2'
_space_group_name_H-M_alt        'P m n a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_method           'Modified SHELXL output'
_audit_update_record
;
2023-11-16 deposited with the CCDC.	2024-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1399(8)
_cell_length_b                   3.6287(3)
_cell_length_c                   11.6102(7)
_cell_measurement_reflns_used    745
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      3.36
_cell_volume                     511.45(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'Bruker PHOTON III CPAD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quest diffractometer'
_diffrn_measurement_method       '\o scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4888
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.050
_diffrn_reflns_theta_min         2.427
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       prism
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.066(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         781
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0441
_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/[\s^2^(Fo^2^)+(0.0488P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                650
_reflns_number_total             781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00329b2.cif
_cod_data_source_block           tafz-a
_cod_depositor_comments
'Adding full bibliography for 7248781--7248784.cif.'
_cod_database_code               7248781
_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              46255