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_7707745
_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         'C6 H10 Cu N16 O14'
_chemical_formula_sum            'C6 H10 Cu N16 O14'
_chemical_formula_weight         593.84
_chemical_name_common
'bis(1-nitratoethyl-5H-tetrazolyl) bis(dinitramido) copper(II)'
_chemical_name_systematic
'bis(1-nitratoethyl-5H-tetrazolyl) bis(dinitramido) copper(II)'
_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   geom
_atom_sites_solution_primary     dual
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
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_audit_update_record
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
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_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    -85.00 -34.00   1.00    7.00    --  -23.84 138.00  53.00   51
  2  \w    -96.00 -62.00   1.00    7.00    --  -23.84-178.00-180.00   34
  3  \w    -96.00 -47.00   1.00    7.00    --  -23.84-178.00 -90.00   49
  4  \w    -41.00  28.00   1.00    7.00    --   24.62 -38.00-180.00   69
  5  \w    -28.00   0.00   1.00    7.00    --   24.62 124.00-108.05   28
  6  \w    -37.00  88.00   1.00    7.00    --   24.62   0.00  30.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_13      -0.0266411000
_diffrn_orient_matrix_UB_21      -0.0220351000
_diffrn_orient_matrix_UB_22      -0.0975045000
_diffrn_orient_matrix_UB_23      0.0081059000
_diffrn_orient_matrix_UB_31      -0.0013498000
_diffrn_orient_matrix_UB_32      0.0355641000
_diffrn_orient_matrix_UB_33      0.0518602000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_av_unetI/netI     0.0328
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6571
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         3.211
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_description       plate
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.371
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0321P)^2^+0.4371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1748
_reflns_number_total             2048
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           px423
_cod_depositor_comments
'Adding full bibliography for 7707739--7707758.cif.'
_cod_original_cell_volume        1009.91(13)
_cod_database_code               7707745
_shelx_estimated_absorpt_t_min   0.538
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              70938
_shelx_hkl_checksum              33211
_olex2_submission_original_sample_id px423
_olex2_submission_special_instructions 'No special instructions were received'