Azide-Based High-Energy Metal-Organic Frameworks with Enhanced Thermal Stability.
Chi-Durán, Ignacio; Enríquez, Javier; Manquián, Carolina; Fritz, Rubén Alejandro; Vega, Andrés; Serafini, Daniel; Herrera, Felipe; Singh, Dinesh Pratap; ACS omega 4 (2019) 14398–14403; doi:10.1021/acsomega.9b01127

data_4516964
_publ_section_title
;
 Azide-Based High-Energy Metal-Organic Frameworks with Enhanced Thermal
 Stability.
;
_journal_issue                   11
_journal_name_full               'ACS omega'
_journal_page_first              14398
_journal_page_last               14403
_journal_paper_doi               10.1021/acsomega.9b01127
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C H N O Zn'
_chemical_formula_weight         108.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 130.500(2)
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   20.565(3)
_cell_length_b                   7.6846(10)
_cell_length_c                   14.6916(19)
_cell_measurement_temperature    296(2)
_cell_volume                     1765.5(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.856
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2584
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        21.184
_diffrn_reflns_theta_max         21.184
_diffrn_reflns_theta_min         2.605
_exptl_absorpt_coefficient_mu    6.711
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_F_000             1040
_refine_diff_density_max         0.693
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          10.886
_refine_ls_shift/su_mean         0.581
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+12.4112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                788
_reflns_number_total             832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b01127_si_003.cif
_cod_data_source_block           SCD18_104_C2c
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4516964
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              25730
_shelx_hkl_checksum              86444