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_7707753
_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         'C24 H24 Cu N26 O30'
_chemical_formula_sum            'C24 H24 Cu N26 O30'
_chemical_formula_weight         1220.23
_chemical_name_common
'trinitrophloroglucinato tetrakis(1-nitratoethyl-5H-tetrazole) copper(II)'
_chemical_name_systematic
'trinitrophloroglucinato tetrakis(1-nitratoethyl-5H-tetrazole) copper(II)'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
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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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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
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_diffrn_detector_area_resol_mean 15.9809
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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     49.00  97.00   1.00   25.00    --   24.62-178.00 -60.00   48
  2  \w    -31.00  -3.00   1.00   25.00    --   24.62 129.00 -89.01   28
  3  \w     -2.00  95.00   1.00   25.00    --   24.62  19.00   0.00   97
  4  \w     -2.00  96.00   1.00   25.00    --   24.62  19.00  90.00   98
  5  \w     20.00  85.00   1.00   25.00    --   24.62-139.00 173.00   65
  6  \w     72.00  97.00   1.00   25.00    --   24.62-178.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_12      0.0159469000
_diffrn_orient_matrix_UB_13      0.0539588000
_diffrn_orient_matrix_UB_21      -0.0669434000
_diffrn_orient_matrix_UB_22      -0.0234367000
_diffrn_orient_matrix_UB_23      0.0228714000
_diffrn_orient_matrix_UB_31      0.0617647000
_diffrn_orient_matrix_UB_32      -0.0650627000
_diffrn_orient_matrix_UB_33      -0.0020059000
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_av_unetI/netI     0.1174
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7691
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.038
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_description       plate
_exptl_crystal_F_000             619
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2743
_reflns_number_total             4462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01898a2.cif
_cod_data_source_block           qx003
_cod_depositor_comments
'Adding full bibliography for 7707739--7707758.cif.'
_cod_original_cell_volume        1095.07(18)
_cod_database_code               7707753
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              98666
_shelx_hkl_checksum              63962
_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 1.754
_oxdiff_exptl_absorpt_empirical_full_min 0.699