Cocrystallization of Photosensitive Energetic Copper(II) Perchlorate Complexes with the Nitrogen-rich Ligand 1,2-Di(1H-tetrazol-5-yl)ethane.
Evers, Jürgen; Gospodinov, Ivan; Joas, Manuel; Klapötke, Thomas M; Stierstorfer, Jörg; Inorganic chemistry 53 (2014) 11749–11756; doi:10.1021/ic5020175

data_4341302
_publ_section_title
;
 Cocrystallization of Photosensitive Energetic Copper(II) Perchlorate
 Complexes with the Nitrogen-rich Ligand 1,2-Di(1H-tetrazol-5-yl)ethane.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11749
_journal_page_last               11756
_journal_paper_doi               10.1021/ic5020175
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C24 H40 Cu3 N48 O2, C8 H16 Cu N16 O2, 8(Cl O4)'
_chemical_formula_sum            'C32 H56 Cl8 Cu4 N64 O36'
_chemical_formula_weight         2451.17
_chemical_name_common
{[Cu(DT-5-E)~2~(H~2~O)~2~](ClO~4~)~2~}{[Cu(DT-5-E)~2~(\m-DT-5-E)~2~][Cu(DT-5-E)(\m-DT-5-E)(H~2~O)]~2~(ClO~4~)~6~)}
_space_group_IT_number           2
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Mon Apr 07 16:52:59 2014'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.570(5)
_cell_angle_beta                 83.197(4)
_cell_angle_gamma                86.156(4)
_cell_formula_units_Z            1
_cell_length_a                   8.2764(4)
_cell_length_b                   13.5187(8)
_cell_length_c                   19.4324(11)
_cell_measurement_reflns_used    3661
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.5880
_cell_measurement_theta_min      4.5200
_cell_volume                     2132.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11499
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense blue'
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.2800
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1400
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         8625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+3.6461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                6895
_reflns_number_total             8625
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5020175_si_002.cif
_cod_data_source_block           jx029
_cod_depositor_comments
'Adding full bibliography for 4341302--4341305.cif.'
_cod_database_code               4341302