Sodium and Potassium 3,5-Dinitro-4-hydropyrazolate: Three-Dimensional Metal–Organic Frameworks as Promising Super-heat-resistant Explosives
Zhang, Jichuan; Zhang, Jiaheng; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean’ne M.; ACS Applied Energy Materials  (2019) –; doi:10.1021/acsaem.9b01608

data_4514427
_publ_section_title
;
 Sodium and Potassium 3,5-Dinitro-4-hydropyrazolate: Three-Dimensional
 Metal--Organic Frameworks as Promising Super-heat-resistant Explosives
;
_journal_name_full               'ACS Applied Energy Materials'
_journal_paper_doi               10.1021/acsaem.9b01608
_journal_year                    2019
_chemical_formula_moiety         'C3 H4 N3 O4, Na, H2 O'
_chemical_formula_sum            'C3 H4 N5 Na O5'
_chemical_formula_weight         213.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.679(7)
_cell_angle_beta                 95.110(8)
_cell_angle_gamma                106.715(6)
_cell_formula_units_Z            2
_cell_length_a                   6.3191(9)
_cell_length_b                   6.5094(9)
_cell_length_c                   9.7727(14)
_cell_measurement_reflns_used    1841
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      74.53
_cell_measurement_theta_min      10.18
_cell_volume                     370.60(9)
_computing_cell_refinement       'Bruker APEX3 v2015.5-2 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 v2015.5-2 (Bruker, 2015)'
_computing_data_reduction
;
Bruker SAINT v8.34A (Bruker, 2013), Bruker XPREP v2014/2 (Bruker, 2014)
;
_computing_molecular_graphics    'Bruker SHELXTL v2014/7 (Bruker, 2014)'
_computing_publication_material  'Bruker SHELXTL v2014/7 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL v2014/7 (Bruker, 2014)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_device_type  'Photon II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Montel multilayer optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.867
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2374
_diffrn_reflns_point_group_measured_fraction_full 0.867
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.518
_diffrn_reflns_theta_min         7.351
_diffrn_source                   '1uS microfocus'
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5 (Bruker, 2008)'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       rod
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1247P)^2^+0.1640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.1846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1203
_reflns_number_total             1241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ae9b01608_si_004.cif
_cod_data_source_block           shrv792
_cod_database_code               4514427
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.626
_shelx_estimated_absorpt_t_max   0.923