Novel energetic metal-organic frameworks assembled from the energetic combination of furazan and tetrazole.
Hao, Wenjia; Jin, Bo; Zhang, Jinhao; Li, Xiaoyi; Huang, Tao; Shen, Juan; Peng, Rufang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6295–6301; doi:10.1039/d0dt00862a

data_7703875
_publ_section_title
;
 Novel energetic metal-organic frameworks assembled from the energetic
 combination of furazan and tetrazole.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6295
_journal_page_last               6301
_journal_paper_doi               10.1039/d0dt00862a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C3 H8 Ba N6 O7'
_chemical_formula_weight         377.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-04 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.8860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3803(3)
_cell_length_b                   15.7214(6)
_cell_length_c                   10.7123(4)
_cell_measurement_reflns_used    3217
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      50.17
_cell_measurement_theta_min      2.34
_cell_volume                     1073.16(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12571
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        52.976
_diffrn_reflns_theta_max         52.976
_diffrn_reflns_theta_min         4.349
_exptl_absorpt_coefficient_mu    20.121
_exptl_absorpt_correction_T_max  0.1417
_exptl_absorpt_correction_T_min  0.0240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    2.336
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+7.3031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1828
_reflns_number_total             1905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00862a2.cif
_cod_data_source_block           ZNZ2750_Ba_0m
_cod_depositor_comments
'Adding full bibliography for 7703875--7703876.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703875
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.238
_shelx_estimated_absorpt_t_max   0.238
_shelx_res_checksum              25115