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_7707743
_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         'C18 H14 Cu N16 O20'
_chemical_formula_sum            'C18 H14 Cu N16 O20'
_chemical_formula_weight         837.99
_chemical_name_common
'bis(2-nitratoethyl-5H-tetrazole) dipicrato copper(II)'
_chemical_name_systematic
'bis(2-nitratoethyl-5H-tetrazole) dipicrato copper(II)'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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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
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2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      132
_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            Sapphire3
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_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    -29.00  49.00   1.00   15.00    --  -15.28  57.00 120.00   78
  2  \w    -32.00  45.00   1.00   15.00    --  -15.28  57.00-120.00   77
  3  \w    -25.00  11.00   1.00   15.00    --  -15.28 -77.00   0.00   36
  4  \w    -34.00  11.00   1.00   15.00    --  -15.28 -77.00 120.00   45
  5  \w    -35.00  -7.00   1.00   15.00    --  -15.28 -77.00 -90.00   28
  6  \w      3.00  28.00   1.00   15.00    --  -15.28  77.00 150.00   25
  7  \w    -78.00 -10.00   1.00   15.00    --  -15.28 -57.00 -30.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_12      0.0856919000
_diffrn_orient_matrix_UB_13      -0.0291334000
_diffrn_orient_matrix_UB_21      0.0035503000
_diffrn_orient_matrix_UB_22      -0.0223924000
_diffrn_orient_matrix_UB_23      -0.0445278000
_diffrn_orient_matrix_UB_31      -0.1082548000
_diffrn_orient_matrix_UB_32      0.0001293000
_diffrn_orient_matrix_UB_33      0.0027561000
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5569
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.517
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92101
_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            green
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       block
_exptl_crystal_F_000             423
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0325P)^2^+0.6032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2432
_reflns_number_total             3006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01898a2.cif
_cod_data_source_block           px364
_cod_depositor_comments
'Adding full bibliography for 7707739--7707758.cif.'
_cod_original_cell_volume        736.40(9)
_cod_database_code               7707743
_shelx_estimated_absorpt_t_min   0.683
_shelx_estimated_absorpt_t_max   0.901
_shelx_res_checksum              71058
_shelx_hkl_checksum              11244
_olex2_submission_original_sample_id px364
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.113
_oxdiff_exptl_absorpt_empirical_full_min 0.912