Coordination Polymerization of 5,5'-Dinitro-2H,2H'-3,3'-bi-1,2,4-triazole Leads to a Dense Explosive with High Thermal Stability.
Seth, Saona; Matzger, Adam J.; Inorganic chemistry 56 (2017) 561–565; doi:10.1021/acs.inorgchem.6b02383

data_4349321
_publ_section_title
;
 Coordination Polymerization of 5,5'-Dinitro-2H,2H'-3,3'-bi-1,2,4-triazole
 Leads to a Dense Explosive with High Thermal Stability.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              561
_journal_page_last               565
_journal_paper_doi               10.1021/acs.inorgchem.6b02383
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C16 H6 Cu4 N32 O19, 2(C2 H8 N)'
_chemical_formula_sum            'C20 H22 Cu4 N34 O19'
_chemical_formula_weight         1296.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                94.293(5)
_cell_angle_beta                 95.368(7)
_cell_angle_gamma                98.813(5)
_cell_formula_units_Z            1
_cell_length_a                   8.3638(2)
_cell_length_b                   11.3712(8)
_cell_length_c                   11.5116(2)
_cell_measurement_reflns_used    9160
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      7.00
_cell_volume                     1072.72(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16524
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.182
_diffrn_reflns_theta_min         6.967
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    3.295
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.759
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.0029(4)
_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   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         3829
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0551
_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^)+(0.1113P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3034
_reflns_number_total             3829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02383_si_001.cif
_cod_data_source_block           Cu-DNBT
_cod_database_code               4349321
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.908
_shelxl_version_number           2014/6
_shelx_res_checksum              33938
_shelx_hkl_checksum              55496