Structure and performance regulation of energetic complexes through multifunctional molecular self-assembly.
Dong, Wen-Shuai; Mei, Hao-Zheng; Yu, Qi-Yao; Xu, Mei-Qi; Li, Zong-You; Zhang, Jian-Guo; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13925–13932; doi:10.1039/d4dt00830h

data_7716760
_publ_section_title
;
 Structure and performance regulation of energetic complexes through
 multifunctional molecular self-assembly.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13925
_journal_page_last               13932
_journal_paper_doi               10.1039/d4dt00830h
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C2 N4 O8, C6 H24 N6 Ni'
_chemical_formula_sum            'C8 H24 N10 Ni O8'
_chemical_formula_weight         447.036
_space_group_crystal_system      hexagonal
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_symmetry_Int_Tables_number      178
_audit_creation_date             2024-07-12
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.05.30 svn.r93eb12d9 for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-07-19 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.3410(9)
_cell_length_b                   9.3410(9)
_cell_length_c                   35.710(3)
_cell_measurement_reflns_used    5530
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.196
_cell_measurement_theta_min      2.518
_cell_volume                     2698.4(4)
_computing_data_collection
'APEX2 (Bruker AXS Inc., Madison, Wisconsin, USA, 2012)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            17347
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9994
_diffrn_reflns_theta_full        25.0171
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.7258
_exptl_absorpt_correction_T_min  0.6775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       needle
_exptl_crystal_F_000             1407.384
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.5257
_refine_diff_density_min         -0.4648
_refine_diff_density_rms         0.0935
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.022(12)
_refine_ls_d_res_high            0.8403
_refine_ls_d_res_low             8.0895
_refine_ls_extinction_coef       0.0098(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0466
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0466
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+10.3988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         1.000
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              5
_reflns_limit_k_min              -5
_reflns_limit_l_max              42
_reflns_limit_l_min              -40
_reflns_number_gt                1499
_reflns_number_total             1592
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt00830h2.cif
_cod_data_source_block           200728j
_cod_depositor_comments
'Adding full bibliography for 7716752--7716760.cif.'
_cod_original_sg_symbol_Hall     ' P 61 2 (0 0 5)'
_cod_database_code               7716760
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.95(4)
 0.05(4)
2.a Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), N2(H2a,H2b), N3(H3a,H3b), C1(H1c,H1d), C2(H2c,H2d), C3(H3c,H3d)
;
_olex2_submission_special_instructions 'No special instructions were received'