Environmentally-friendly high-energy MOFs: crystal structure, thermostability, insensitivity and remarkable detonation performance
Liu, Xiangyu; Gao, Wenjuan; Sun, Panpan; Su, Zhiyong; Chen, Sanping; Wei, Qing; Xie, Gang; Gao, Shengli; Green Chem. 17 (2015) 831–836; doi:10.1039/C4GC02184C

data_7218933
_publ_section_title
;
 Environmentally-friendly high-energy MOFs: crystal structure,
 thermostability, insensitivity and remarkable detonation performance
;
_journal_issue                   2
_journal_name_full               'Green Chem.'
_journal_page_first              831
_journal_page_last               836
_journal_paper_doi               10.1039/C4GC02184C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C6 H8 Cl0 Cu N14 O2'
_chemical_formula_weight         371.80
_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
_cell_angle_alpha                89.212(4)
_cell_angle_beta                 63.414(3)
_cell_angle_gamma                64.027(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1861(14)
_cell_length_b                   7.5759(14)
_cell_length_c                   7.6549(14)
_cell_measurement_reflns_used    333
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.99
_cell_measurement_theta_min      3.06
_cell_volume                     326.31(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1974
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.714
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             187
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                1088
_reflns_number_total             1449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4gc02184c2.cif
_cod_data_source_block           xb7306_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 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7218933