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_7707754
_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_sum            'C30 H34 Cu N36 O36'
_chemical_formula_weight         1538.47
_chemical_name_common
;          
trinitrophloroglucinato tetrakis(2-nitratoethyl-5H-tetrazole) copper(II) 
di(2-nitratoethyl-5H-tetrazole)
;
_chemical_name_systematic
;
trinitrophloroglucinato tetrakis(2-nitratoethyl-5H-tetrazole) copper(II) 
di(2-nitratoethyl-5H-tetrazole)
;
_space_group_IT_number           2
_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   geom
_atom_sites_solution_primary     difmap
_audit_creation_date             2020-10-17
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                101.080(5)
_cell_angle_beta                 103.168(5)
_cell_angle_gamma                107.579(6)
_cell_formula_units_Z            1
_cell_length_a                   8.4568(6)
_cell_length_b                   11.2204(8)
_cell_length_c                   16.7588(10)
_cell_measurement_reflns_used    2541
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.0820
_cell_measurement_theta_min      2.0580
_cell_volume                     1416.56(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Microsoft Word 2016'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_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    -14.00  44.00   1.00    5.00    --  -28.70  38.00 -90.00   58
  2  \w    -55.00 -27.00   1.00    5.00    --  -28.70  38.00 -90.00   28
  3  \w    -59.00  36.00   1.00    5.00    --  -28.70  77.00  60.00   95
  4  \w    -57.00  38.00   1.00    5.00    --  -28.70  78.00 140.00   95
  5  \w      6.00 100.00   1.00    5.00    --   29.64  57.00-150.00   94
  6  \w      6.00  99.00   1.00    5.00    --   29.64  57.00  30.00   93
  7  \w      6.00  97.00   1.00    5.00    --   29.64  57.00 -60.00   91
  8  \w    -40.00  44.00   1.00    5.00    --   29.64 -57.00 -30.00   84
  9  \w    -32.00  -3.00   1.00    5.00    --   29.64 128.00 -26.97   29
 10  \w      6.00  99.00   1.00    5.00    --   29.64  57.00 120.00   93
 11  \w    -31.00  -2.00   1.00    5.00    --   29.64 126.00-127.22   29
 12  \w    -14.00  74.00   1.00    5.00    --   29.64 -99.00 -90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0886967000
_diffrn_orient_matrix_UB_12      -0.0064128000
_diffrn_orient_matrix_UB_13      -0.0083472000
_diffrn_orient_matrix_UB_21      -0.0225163000
_diffrn_orient_matrix_UB_22      -0.0512915000
_diffrn_orient_matrix_UB_23      -0.0375264000
_diffrn_orient_matrix_UB_31      -0.0127989000
_diffrn_orient_matrix_UB_32      -0.0458565000
_diffrn_orient_matrix_UB_33      0.0239511000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.2028
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21342
_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         26.372
_diffrn_reflns_theta_min         1.984
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95373
_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    1.803
_exptl_crystal_description       platelet
_exptl_crystal_F_000             783
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0299P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3757
_reflns_number_total             5794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01898a2.cif
_cod_data_source_block           px372
_cod_depositor_comments
'Adding full bibliography for 7707739--7707758.cif.'
_cod_original_cell_volume        1416.55(18)
_cod_database_code               7707754
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              65879
_shelx_hkl_checksum              21867