Integrating three types of structure reinforcements abounding in heat-resistant explosives to construct a 3D solvent-free EMOF with superb stability
Hou, Tianjiao; Leng, Huiting; Chen, Mengjia; Luo, Jun; Zhang, Chong; Zhang, Yu; Yi, Zhenxin; Zhang, Shunlin; Shen, Xuan; New Journal of Chemistry 48 (2024) 12697–12705; doi:10.1039/D4NJ01652A

data_7063270
_publ_section_title
;
 Integrating three types of structure reinforcements abounding in
 heat-resistant explosives to construct a 3D solvent-free EMOF with superb
 stability
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12697
_journal_page_last               12705
_journal_paper_doi               10.1039/D4NJ01652A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C4 H4 Cd N10'
_chemical_formula_sum            'C4 H4 Cd N10'
_chemical_formula_weight         304.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_Int_Tables_number      60
_audit_block_doi                 10.5517/ccdc.csd.cc2f96b9
_audit_creation_date             2024-05-28
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.05.15 svn.r971b711c for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-06-14 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9084(14)
_cell_length_b                   10.8324(19)
_cell_length_c                   9.4962(17)
_cell_measurement_reflns_used    3925
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.256
_cell_measurement_theta_min      3.189
_cell_volume                     813.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.9972
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5668
_diffrn_reflns_point_group_measured_fraction_full 0.9972
_diffrn_reflns_point_group_measured_fraction_max 0.9972
_diffrn_reflns_theta_full        24.9996
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    2.667
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'multi-scan '
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             584.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.3315
_refine_diff_density_min         -0.2994
_refine_diff_density_rms         0.0810
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             6.3873
_refine_ls_extinction_coef       0.0053(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.1072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     76
_refine_ls_number_reflns         715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1072
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+0.8767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0411
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                672
_reflns_number_total             715
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj01652a2.cif
_cod_data_source_block           vfd
_cod_depositor_comments
'Adding full bibliography for 7063270--7063271.cif.'
_cod_database_code               7063270
_exptl_absorpt_special_details   '(SADABS; Sheldrick, 2003)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
;
_olex2_submission_special_instructions 'No special instructions were received'