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_7245001
_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         'C37 H35 N9 Nd O23'
_chemical_formula_sum            'C37 H35 N9 Nd O23'
_chemical_formula_weight         1117.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_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                 104.223(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2472(5)
_cell_length_b                   29.3000(16)
_cell_length_c                   13.5309(7)
_cell_measurement_reflns_used    7167
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.78
_cell_volume                     4322.3(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0805
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25832
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.404
_diffrn_reflns_theta_min         2.781
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Flack x determined using 2790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         7912
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                6650
_reflns_number_total             7912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00464j2.cif
_cod_data_source_block           Nd
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7245001
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.745
_shelx_estimated_absorpt_t_max   0.870
_shelx_res_checksum              60585
_shelx_hkl_checksum              23188