Design and synthesis of two energetic coordination polymers based on copper ion and 1H,1′H-[5,5′-bitetrazole]-1,1′-diol: A comparative study of the structure-property relationships
Guo, Zhaoqi; Liu, Xuemin; Chen, Xiang; Zhang, Cong; Yang, Guoping; Zhang, Yazhou; Ma, Haixia; Journal of Solid State Chemistry 268 (2018) 55–61; doi:10.1016/j.jssc.2018.08.030

data_1560716
_publ_section_title
;
 Design and synthesis of two energetic coordination polymers based on
 copper ion and 1H,1&#x2032;H-[5,5&#x2032;-bitetrazole]-1,1&#x2032;-diol:
 A comparative study of the structure-property relationships
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              55
_journal_page_last               61
_journal_paper_doi               10.1016/j.jssc.2018.08.030
_journal_volume                  268
_journal_year                    2018
_chemical_formula_moiety         'C8 H12 Cu2 N17 O4'
_chemical_formula_sum            'C8 H12 Cu2 N17 O4'
_chemical_formula_weight         537.43
_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_Hall           'I 4bw'
_space_group_name_H-M_alt        'I 41'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.850(2)
_cell_length_b                   11.850(2)
_cell_length_c                   13.084(2)
_cell_measurement_reflns_used    1478
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.32
_cell_volume                     1837.3(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4362
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.319
_exptl_absorpt_coefficient_mu    2.378
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.145
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1594
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0952P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1385
_reflns_number_total             1594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-268-55.cif
_cod_data_source_block           mo_2017444_0m_a
_cod_original_cell_volume        1837.2(8)
_cod_database_code               1560716
_shelx_estimated_absorpt_t_min   0.526
_shelx_estimated_absorpt_t_max   0.747
_shelx_res_checksum              81530
_shelx_hkl_checksum              94419