A C-C bonded 5,6-fused bicyclic energetic molecule: exploring an advanced energetic compound with improved performance.
Tang, Yongxing; He, Chunlin; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.; Chemical communications (Cambridge, England) 54 (2018) 10566–10569; doi:10.1039/c8cc05987j

data_7122265
_publ_section_title
;
 A C-C bonded 5,6-fused bicyclic energetic molecule: exploring an advanced
 energetic compound with improved performance.
;
_journal_issue                   75
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10566
_journal_page_last               10569
_journal_paper_doi               10.1039/c8cc05987j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         '2(C6 H6 N8 O4), 3(H2 O)'
_chemical_formula_sum            'C12 H18 N16 O11'
_chemical_formula_weight         562.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2018-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8470(3)
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_cell_length_c                   14.3756(4)
_cell_measurement_reflns_used    3545
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49.906
_cell_measurement_theta_min      5.129
_cell_volume                     2217.31(12)
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_computing_data_reduction
;
Bruker SAINT v8.34A (Bruker, 2013), Bruker XPREP v2014/2 (Bruker, 2014)
;
_computing_molecular_graphics    'Bruker SHELXTL v2014/7 (Bruker, 2014)'
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Photon 100'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'HELIOS multilayer optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.972
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11323
_diffrn_reflns_point_group_measured_fraction_full 0.972
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.763
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_diffrn_source                   '1uS microfocus'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.718
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0045(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2172
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0525
_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^+3.3016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1917
_reflns_number_total             2172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05987j2.cif
_cod_data_source_block           shrv628
_cod_depositor_comments
'Adding full bibliography for 7122264--7122266.cif.'
_cod_database_code               7122265
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.456
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              43161