Facile Synthesis and Accelerated Combustion Effect of Micro-/Nanostructured Amorphous and Crystalline Metal Coordination Compounds Based on N,N-Bis[1H-tetrazol-5-yl]amine
Wu, Bo; Lai, Yuan; Qi, Xiufang; Du, Huiying; Pei, Chonghua; ACS Applied Energy Materials  (2019) –; doi:10.1021/acsaem.9b01743

data_4516224
_publ_section_title
;
 Facile Synthesis and Accelerated Combustion Effect of
 Micro-/Nanostructured Amorphous and Crystalline Metal Coordination
 Compounds Based on N,N-Bis[1H-tetrazol-5-yl]amine
;
_journal_name_full               'ACS Applied Energy Materials'
_journal_paper_doi               10.1021/acsaem.9b01743
_journal_year                    2019
_chemical_formula_moiety         'C4 H8 N18 O2 Zn, 2(H2 O)'
_chemical_formula_sum            'C4 H12 N18 O4 Zn'
_chemical_formula_weight         441.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.247(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5459(8)
_cell_length_b                   15.0295(13)
_cell_length_c                   6.8209(6)
_cell_measurement_reflns_used    1481
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      3.14
_cell_volume                     738.78(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4290
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.369
_diffrn_reflns_theta_min         3.135
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.732
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_description       column
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1347
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0484P)^2^+2.6082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1016
_reflns_number_total             1347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1873236.cif
_cod_data_source_block           1873236
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516224
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.712
_shelx_estimated_absorpt_t_max   0.819
_shelx_res_checksum              9053
_shelx_hkl_checksum              22545