Time for quartet: the stable 3 : 1 cocrystal formulation of FTDO and BTF ‒ a high-energy-density material
Zelenov, Victor P.; Baraboshkin, Nikita M.; Khakimov, Dmitry V.; Muravyev, Nikita V.; Meerov, Dmitry B.; Troyan, Ivan A.; Pivina, Tatyana S.; Dzyabchenko, Alexandr V.; Fedyanin, Ivan V.; CrystEngComm  (2020) –; doi:10.1039/D0CE00639D

data_7240838
_publ_section_title
;
 Time for quartet: the stable 3&#x2009;:&#x2009;1 cocrystal formulation of
 FTDO and BTF -- a high-energy-density material
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00639D
_journal_year                    2020
_chemical_formula_moiety         'C6 N6 O6, 3(C2 N6 O3)'
_chemical_formula_sum            'C12 N24 O15'
_chemical_formula_weight         720.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           'Modified SHELXL output'
_audit_update_record
;
2020-04-07 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.919(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.326(3)
_cell_length_b                   12.351(2)
_cell_length_c                   19.529(3)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.34
_cell_volume                     4946.6(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      120(2)
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_measurement_method       '\o scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32540
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.925
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_description       needle
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7232
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0400P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5871
_reflns_number_total             7232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00639d2.cif
_cod_data_source_block           ftdo-btf
_cod_original_cell_volume        4946.8(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240838
_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              76848