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_7707750
_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 Mn N30 O18, 2(Cl O4)'
_chemical_formula_sum            'C18 H30 Cl2 Mn N30 O26'
_chemical_formula_weight         1208.56
_chemical_name_common
'hexakis(1-nitratoethyl-5H-tetrazole) manganese(II) perchlorate'
_chemical_name_systematic
'hexakis(1-nitratoethyl-5H-tetrazole) manganese(II) perchlorate'
_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     dual
_audit_creation_date             2021-02-26
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;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                88.318(4)
_cell_angle_beta                 68.294(6)
_cell_angle_gamma                61.051(7)
_cell_formula_units_Z            1
_cell_length_a                   10.9319(8)
_cell_length_b                   10.9517(6)
_cell_length_c                   12.4811(7)
_cell_measurement_reflns_used    3272
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.6780
_cell_measurement_theta_min      2.3080
_cell_volume                     1194.09(17)
_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  'Encifer 1.5.1, CCDC 2014'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -46.00 -14.00   1.00   20.00    --   29.64 -19.00-180.00   32
  2  \w      9.00  92.00   1.00   20.00    --   29.64 -19.00-180.00   83
  3  \w    -37.00   8.00   1.00   20.00    --   29.64 -57.00  90.00   45
  4  \w      6.00 100.00   1.00   20.00    --   29.64  57.00 150.00   94
  5  \w     -8.00  74.00   1.00   20.00    --   29.64 -99.00-120.00   82
  6  \w    -19.00  15.00   1.00   20.00    --   29.64 106.00  88.60   34
  7  \w    -20.00  13.00   1.00   20.00    --   29.64 108.00 -52.77   33
  8  \w    -39.00  52.00   1.00   20.00    --   29.64 -57.00   0.00   91
  9  \w      6.00  85.00   1.00   20.00    --   29.64  57.00  60.00   79
 10  \w     38.00 112.00   1.00   20.00    --   29.64-178.00-120.00   74
 11  \w     72.00 112.00   1.00   20.00    --   29.64-178.00  90.00   40
 12  \w     -1.00 102.00   1.00   20.00    --   29.64  38.00   0.00  103
 13  \w      6.00 100.00   1.00   20.00    --   29.64  57.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0762083000
_diffrn_orient_matrix_UB_12      0.0452463000
_diffrn_orient_matrix_UB_13      0.0413158000
_diffrn_orient_matrix_UB_21      0.0267481000
_diffrn_orient_matrix_UB_22      -0.0053835000
_diffrn_orient_matrix_UB_23      0.0447494000
_diffrn_orient_matrix_UB_31      0.0079795000
_diffrn_orient_matrix_UB_32      0.0599503000
_diffrn_orient_matrix_UB_33      -0.0127743000
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18055
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.539
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97998
_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            colourless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       block
_exptl_crystal_F_000             615
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0481P)^2^+0.4103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3535
_reflns_number_total             4868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01898a2.cif
_cod_data_source_block           px371
_cod_depositor_comments
'Adding full bibliography for 7707739--7707758.cif.'
_cod_database_code               7707750
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.947
_shelx_res_checksum              30531
_shelx_hkl_checksum              12526
_olex2_submission_original_sample_id px371
_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 1.070
_oxdiff_exptl_absorpt_empirical_full_min 0.943