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_1560715
_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         'C2 H4 Cu N8 O4'
_chemical_formula_sum            'C2 H4 Cu N8 O4'
_chemical_formula_weight         267.67
_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
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 91.592(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.255(4)
_cell_length_b                   10.925(6)
_cell_length_c                   5.352(3)
_cell_measurement_reflns_used    423
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.19
_cell_measurement_theta_min      3.26
_cell_volume                     365.6(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2117
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.411
_diffrn_reflns_theta_min         3.258
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.005
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0744 before and 0.0479 after correction. The Ratio of minimum to maximum transmission is 0.7712. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             266
_exptl_crystal_preparation       none
_exptl_crystal_recrystallization_method none
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0646P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                589
_reflns_number_total             827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-268-55.cif
_cod_data_source_block           1
_cod_original_cell_volume        365.5(4)
_cod_database_code               1560715
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O2(H2A,H2B)
;
_shelx_res_checksum              33172
_shelx_hkl_checksum              6955