Synthesis and Characterization of Thermally Stable Energetic Complexes with 3,5-diaminopyrazolone-4-oxime as Nitrogen-Rich Ligand
Zhang, Lu; Dong, Wen-Shuai; Lu, Zu-Jia; Wang, Tingwei; Zhang, Chao; Zhou, Zun-ning; Zhang, Jianguo; CrystEngComm  (2022) –; doi:10.1039/D2CE00715K

data_7245126
_publ_section_title
;
 Synthesis and Characterization of Thermally Stable Energetic Complexes
 with 3,5-diaminopyrazolone-4-oxime as Nitrogen-Rich Ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00715K
_journal_year                    2022
_chemical_formula_moiety         'C6 H14 Cd N12 O10'
_chemical_formula_sum            'C6 H14 Cd N12 O10'
_chemical_formula_weight         526.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-05-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-22 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.304(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2560(8)
_cell_length_b                   12.1628(11)
_cell_length_c                   7.5984(7)
_cell_volume                     844.17(13)
_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)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.9959
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4881
_diffrn_reflns_theta_full        25.0125
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.378
_exptl_crystal_density_diffrn    2.0718
_exptl_crystal_F_000             522.6719
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.1387
_refine_diff_density_min         -1.0553
_refine_diff_density_rms         0.1822
_refine_ls_d_res_high            0.8405
_refine_ls_d_res_low             9.1342
_refine_ls_goodness_of_fit_ref   1.0661
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    11
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1470
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0657
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.0119
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+0.8512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1202
_reflns_number_total             1470
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2ce00715k2.cif
_cod_data_source_block           211128H
_cod_database_code               7245126
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid bond restraints
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N4, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Riding coordinates:
 O5(H5c,H5d)
3.b Tetrahedral OH refined with riding coordinates:
 O1(H1)
3.c X=CH2 refined with riding coordinates:
 N3(H3a,H3b), N5(H5a,H5b)
;
_olex2_submission_special_instructions 'No special instructions were received'