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_4341304
_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         'C8 H12 Cu N18 O6'
_chemical_formula_sum            'C8 H12 Cu N18 O6'
_chemical_formula_weight         519.90
_chemical_name_common            '[Cu(NO~3~)~2~(DT-5-E)~2~'
_chemical_name_systematic
;
Dinitratobis(1,2-di(1H-tetrazol-5-yl)ethane)copper(II)
;
_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 8 12:44:51 2013'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.660(10)
_cell_angle_beta                 73.373(8)
_cell_angle_gamma                73.506(9)
_cell_formula_units_Z            1
_cell_length_a                   7.5458(6)
_cell_length_b                   7.8676(9)
_cell_length_c                   8.7089(9)
_cell_measurement_reflns_used    2243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.3680
_cell_measurement_theta_min      4.2220
_cell_volume                     443.14(9)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7417
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    1.315
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_exptl_absorpt_correction_T_min  0.93764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             263
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.137
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0194P)^2^+0.3142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                1858
_reflns_number_total             2102
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5020175_si_002.cif
_cod_data_source_block           ix156
_cod_depositor_comments
'Adding full bibliography for 4341302--4341305.cif.'
_cod_original_cell_volume        443.14(8)
_cod_database_code               4341304