Construction of highly energetic metal–organic frameworks with a nitrobenzene derivative
Zong, Zhihui; Zhou, Feiya; Chang, Qinghua; Shen, Jingyi; Wang, Shan; Liang, Lili; CrystEngComm 24 (2022) 3953–3961; doi:10.1039/D2CE00464J

data_7244999
_publ_section_title
;
 Construction of highly energetic metal--organic frameworks with a
 nitrobenzene derivative
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3953
_journal_page_last               3961
_journal_paper_doi               10.1039/D2CE00464J
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C17 H14 Cd N4 O11'
_chemical_formula_sum            'C17 H14 Cd N4 O11'
_chemical_formula_weight         562.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-22 deposited with the CCDC.	2022-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.2930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.0184(13)
_cell_length_b                   9.5952(5)
_cell_length_c                   16.2450(8)
_cell_measurement_reflns_used    6247
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      3.08
_cell_volume                     3905.6(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11406
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.381
_diffrn_reflns_theta_min         2.904
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+2.2406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2643
_reflns_number_total             3574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00464j2.cif
_cod_data_source_block           Cd
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7244999
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.832
_shelx_res_checksum              81365
_shelx_hkl_checksum              18778