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_7248784
_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, H5 N2'
_chemical_formula_sum            'C2 H5 N7 O'
_chemical_formula_weight         143.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_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            8
_cell_length_a                   14.1872(15)
_cell_length_b                   9.3706(7)
_cell_length_c                   8.6822(8)
_cell_measurement_reflns_used    1302
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.60
_cell_volume                     1154.23(18)
_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 0.996
_diffrn_measured_fraction_theta_max 0.997
_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  0.1188
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15195
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.015
_diffrn_reflns_theta_min         2.605
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       shapeless
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0462P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                2122
_reflns_number_total             2779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00329b2.cif
_cod_data_source_block           tafz-hd
_cod_depositor_comments
'Adding full bibliography for 7248781--7248784.cif.'
_cod_database_code               7248784
_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   0.964
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              77419