Two nitrogen-rich Ni(ii) coordination compounds based on 5,5′-azotetrazole: synthesis, characterization and effect on thermal decomposition for RDX, HMX and AP
Chen, Dong; Huang, Shiliang; Zhang, Qi; Yu, Qian; Zhou, Xiaoqing; Li, Hongzhen; Li, Jinshan; RSC Advances 5 (2015) 32872–; doi:10.1039/C5RA02464A

data_7235883
_publ_section_title
;
 Two nitrogen-rich Ni(ii) coordination compounds based on
 5,5&#x2032;-azotetrazole: synthesis, characterization and effect on
 thermal decomposition for RDX, HMX and AP
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              32872
_journal_paper_doi               10.1039/C5RA02464A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C6 H24 N6 Ni, 2(C N5), C4 H8 O'
_chemical_formula_sum            'C12 H32 N16 Ni O'
_chemical_formula_weight         475.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_block_doi                 10.5517/cc142t23
_audit_creation_date             2015-02-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-02-01 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                103.658(7)
_cell_angle_beta                 109.217(5)
_cell_angle_gamma                99.019(7)
_cell_formula_units_Z            2
_cell_length_a                   9.439(5)
_cell_length_b                   10.414(4)
_cell_length_c                   12.275(5)
_cell_volume                     1070.4(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      140.15
_diffrn_measured_fraction_theta_full 0.9877
_diffrn_measured_fraction_theta_max 0.9877
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6107
_diffrn_reflns_theta_full        26.3689
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.948
_exptl_crystal_density_diffrn    1.4743
_exptl_crystal_F_000             504.8132
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.8378
_refine_diff_density_min         -0.7679
_refine_diff_density_rms         0.1888
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             11.0256
_refine_ls_goodness_of_fit_ref   1.0649
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    62
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4322
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.0636
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.0153
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1336P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1835
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -11
_reflns_limit_l_max              10
_reflns_limit_l_min              -15
_reflns_number_gt                3609
_reflns_number_total             4322
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5ra02464a2.cif
_cod_data_source_block           dm1
_cod_database_code               7235883
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.640(5) 0.360(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
3. Restrained distances
 O1-C9 = O1-C12
 1.4 with sigma of 0.001
 C9-C10 = C10-C11 = C11-C12
 1.5 with sigma of 0.001
 O1'-C9' = O1'-C12'
 1.4 with sigma of 0.001
 C9'-C10' = C10'-C11' = C11'-C12'
 1.5 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(O1') =
Uanis(C9') = Uanis(C10') = Uanis(C11') = Uanis(C12')
5. Others
 Sof(O1')=Sof(C9')=Sof(H9'a)=Sof(H9'b)=Sof(C10')=Sof(H10c)=Sof(H10d)=Sof(C11')=
 Sof(H11c)=Sof(H11d)=Sof(C12')=Sof(H12c)=Sof(H12d)=1-FVAR(1)
 Sof(O1)=Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(C11)=
 Sof(H11a)=Sof(H11b)=Sof(C12)=Sof(H12a)=Sof(H12b)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), N2(H2a,H2b), N3(H3a,H3b), N4(H4a,H4b), N5(H5a,H5b), N6(H6a,H6b),
 C1(H1c,H1d), C2(H2c,H2d), C3(H3c,H3d), C4(H4c,H4d), C5(H5c,H5d), C6(H6c,H6d),
 C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b), C12(H12a,H12b), C9'(H9'a,H9'b),
 C10'(H10c,H10d), C11'(H11c,H11d), C12'(H12c,H12d)
;
_olex2_submission_special_instructions 'No special instructions were received'