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_7716753
_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_formula_sum            'C2 H18 N10 Ni O8'
_chemical_formula_weight         368.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2019/2
_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                90
_cell_formula_units_Z            16
_cell_length_a                   21.9591(19)
_cell_length_b                   35.049(3)
_cell_length_c                   7.6278(7)
_cell_measurement_reflns_used    3466
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.337
_cell_measurement_theta_min      2.325
_cell_volume                     5870.7(9)
_computing_data_collection
'APEX2 (Bruker AXS Inc., Madison, Wisconsin, USA, 2012)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6666
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.189
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.6439
_exptl_absorpt_correction_T_min  0.5885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 906 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0565P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                2277
_reflns_number_total             2557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00830h2.cif
_cod_data_source_block           200827g
_cod_depositor_comments
'Adding full bibliography for 7716752--7716760.cif.'
_cod_original_cell_volume        5870.6(9)
_cod_database_code               7716753
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.589
_shelx_estimated_absorpt_t_max   0.644
_shelx_res_checksum              96898
_shelx_hkl_checksum              98140