Synthesis and characterization of a new energetic metal‒organic framework for use in potential propellant compositions
Wu, Shuo; Li, Min; Yang, Zhengyi; Xia, Zhengqiang; Liu, Bin; Yang, Qi; Wei, Qing; Xie, Gang; Chen, Sanping; Gao, Shengli; Lu, Jack Y.; Green Chemistry 22 (2020) 5050–5058; doi:10.1039/D0GC01594F

data_7240806
_publ_section_title
;
 Synthesis and characterization of a new energetic metal--organic
 framework for use in potential propellant compositions
;
_journal_issue                   15
_journal_name_full               'Green Chemistry'
_journal_page_first              5050
_journal_page_last               5058
_journal_paper_doi               10.1039/D0GC01594F
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C6 H3 Co N18'
_chemical_formula_sum            'C6 H3 Co N18'
_chemical_formula_weight         386.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-27 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.499(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   8.888(4)
_cell_length_c                   17.715(8)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.87
_cell_measurement_theta_min      2.31
_cell_volume                     1347.9(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6854
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.604
_diffrn_reflns_theta_min         2.314
_exptl_absorpt_coefficient_mu    1.316
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1131
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
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_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0699P)^2^+0.0629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1564
_reflns_number_total             2530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc01594f2.cif
_cod_data_source_block           xb1542_0m
_cod_depositor_comments
;Adding full bibliography for 7240806.cif.

 Adding full bibliography for 7240806.cif.
;
_cod_original_cell_volume        1347.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240806
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              61496
_shelx_hkl_checksum              60899