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_7707741
_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 H30 N30 O18 Zn, 2(Cl O4)'
_chemical_formula_sum            'C18 H30 Cl2 N30 O26 Zn'
_chemical_formula_weight         1218.99
_chemical_name_common
'hexakis(1-nitrratoethyl-5H-tetrazolyl) zinc(II) diperchlorate'
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'hexakis(1-nitrratoethyl-5H-tetrazolyl) zinc(II) diperchlorate'
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_symmetry_space_group_name_Hall  '-P 1'
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Olex2 1.3
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2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
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List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -54.00  50.00   1.00    1.50    --  -15.43   0.00 -60.00  104
  2  \w    -37.00   9.00   1.00    1.50    --  -15.43 -77.00-150.00   46
  3  \w    -39.00   0.00   1.00    1.50    --  -15.43 -77.00 150.00   39
  4  \w    -77.00   4.00   1.00    1.50    --  -15.43 -37.00 -90.00   81
  5  \w     -1.00  24.00   1.00    1.50    --   16.53  77.00 -30.00   25
  6  \w     11.00  55.00   1.00    1.50    --   16.53 -99.00  90.00   44
  7  \w     40.00  78.00   1.00    1.50    --   16.53 178.00-120.00   38
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_diffrn_orient_matrix_UB_21      0.0387547000
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_diffrn_orient_matrix_UB_23      0.0449035000
_diffrn_orient_matrix_UB_31      0.0628653000
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_diffrn_orient_matrix_UB_33      -0.0015965000
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.179
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
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CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
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_exptl_crystal_size_min          0.212
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.6311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.1045
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_reflns_number_gt                3302
_reflns_number_total             4809
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_cod_depositor_comments
'Adding full bibliography for 7707739--7707758.cif.'
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_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 1.222
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