Nitratoethyl-5H-tetrazoles: improving the oxygen balance through application of organic nitrates in energetic coordination compounds.
Gruhne, Michael S.; Lenz, Tobias; Rösch, Markus; Lommel, Marcus; Wurzenberger, Maximilian H. H.; Klapötke, Thomas M; Stierstorfer, Jörg; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10811–10825; doi:10.1039/d1dt01898a

data_7707742
_publ_section_title
;
 Nitratoethyl-5H-tetrazoles: improving the oxygen balance through
 application of organic nitrates in energetic coordination compounds.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10811
_journal_page_last               10825
_journal_paper_doi               10.1039/d1dt01898a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C9 H15 Cu N17 O15'
_chemical_formula_sum            'C9 H15 Cu N17 O15'
_chemical_formula_weight         664.92
_chemical_name_common
'tris(1-nitratoethyl-5H-tetrazole) dinitrato copper(II)'
_chemical_name_systematic
'tris(1-nitratoethyl-5H-tetrazole) dinitrato copper(II)'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.752(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6706(13)
_cell_length_b                   7.2984(4)
_cell_length_c                   16.4791(9)
_cell_measurement_reflns_used    2767
_cell_measurement_temperature    99
_cell_measurement_theta_max      26.3100
_cell_measurement_theta_min      2.1200
_cell_volume                     2339.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -42.00  37.00   1.00   10.00    --  -15.28  77.00 -90.00   79
  2  \w    -42.00  38.00   1.00   10.00    --  -15.28  77.00 150.00   80
  3  \w    -21.00  11.00   1.00   10.00    --  -15.28 -77.00  30.00   32
  4  \w    -35.00  11.00   1.00   10.00    --  -15.28 -77.00 -60.00   46
  5  \w    -19.00  52.00   1.00   10.00    --  -15.28  57.00  30.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0362361000
_diffrn_orient_matrix_UB_12      -0.0097581000
_diffrn_orient_matrix_UB_13      -0.0172576000
_diffrn_orient_matrix_UB_21      -0.0037487000
_diffrn_orient_matrix_UB_22      0.0702655000
_diffrn_orient_matrix_UB_23      0.0278349000
_diffrn_orient_matrix_UB_31      -0.0013373000
_diffrn_orient_matrix_UB_32      0.0664352000
_diffrn_orient_matrix_UB_33      -0.0319299000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14785
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.477
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical correction (ABSPACK) 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       plate
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+1.8872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3516
_reflns_number_total             4786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01898a2.cif
_cod_data_source_block           qx042
_cod_depositor_comments
'Adding full bibliography for 7707739--7707758.cif.'
_cod_database_code               7707742
_shelx_estimated_absorpt_t_min   0.623
_shelx_estimated_absorpt_t_max   0.917
_shelx_res_checksum              28658
_shelx_hkl_checksum              74655
_olex2_submission_original_sample_id qx042
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.094
_oxdiff_exptl_absorpt_empirical_full_min 0.934