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_4349320
_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         'C8 H4 N16 Ni O10, 2(C2 H8 N), 2(H2 O)'
_chemical_formula_sum            'C12 H24 N18 Ni O12'
_chemical_formula_weight         671.20
_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                99.422(7)
_cell_angle_beta                 91.316(6)
_cell_angle_gamma                102.579(7)
_cell_formula_units_Z            1
_cell_length_a                   6.9323(5)
_cell_length_b                   7.5416(5)
_cell_length_c                   12.9399(11)
_cell_measurement_reflns_used    3094
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.9700
_cell_measurement_theta_min      3.4810
_cell_volume                     650.15(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1719
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9913
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.121
_diffrn_reflns_theta_min         3.469
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       plate
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0721
_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^)+(0.1325P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2883
_reflns_number_total             4177
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02383_si_001.cif
_cod_data_source_block           Ni-DNBT
_cod_database_code               4349320
_shelx_estimated_absorpt_t_min   0.698
_shelx_estimated_absorpt_t_max   0.698
_shelxl_version_number           2014/6
_shelx_res_checksum              99576
_shelx_hkl_checksum              28201