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_7218934
_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            'C3 H Cu N7 O'
_chemical_formula_weight         214.65
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.020(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.404(3)
_cell_length_b                   9.672(3)
_cell_length_c                   9.341(3)
_cell_measurement_reflns_used    683
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      3.00
_cell_volume                     615.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3338
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    3.499
_exptl_absorpt_correction_T_max  0.514
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.560
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1313
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0986P)^2^+14.9244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2321
_reflns_number_gt                1001
_reflns_number_total             1313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4gc02184c2.cif
_cod_data_source_block           xb7515
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P2(1)/n  '
_cod_database_code               7218934