In situ synthesized 3D heterometallic metal-organic framework (MOF) as a high-energy-density material shows high heat of detonation, good thermostability and insensitivity.
Feng, Yaya; Liu, Xiangyu; Duan, Linqiang; Yang, Qi; Wei, Qing; Xie, Gang; Chen, Sanping; Yang, Xuwu; Gao, Shengli; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2333–2339; doi:10.1039/c4dt03131h

data_7033340
_publ_section_title
;
 In situ synthesized 3D heterometallic metal-organic framework (MOF) as a
 high-energy-density material shows high heat of detonation, good
 thermostability and insensitivity.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2333
_journal_page_last               2339
_journal_paper_doi               10.1039/c4dt03131h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C12 H18 Cu4 N21 Na'
_chemical_formula_weight         733.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-21 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                86.8620(10)
_cell_angle_beta                 76.7910(10)
_cell_angle_gamma                80.6080(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7330(8)
_cell_length_b                   8.9376(8)
_cell_length_c                   16.4561(14)
_cell_measurement_temperature    296(2)
_cell_volume                     1233.48(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6152
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    3.469
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.9455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                3580
_reflns_number_total             4284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03131h2.cif
_cod_data_source_block           xb7608_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033340.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033340