2-Methyl-substituted monotetrazoles in copper(ii) perchlorate complexes: manipulating coordination chemistry and derived energetic properties
Zeisel, Lukas; Szimhardt, Norbert; Wurzenberger, Maximilian H. H.; Klapötke, Thomas M.; Stierstorfer, Jörg; New Journal of Chemistry 43 (2019) 609–; doi:10.1039/C8NJ05375H

data_7057987
_publ_section_title
;
 2-Methyl-substituted monotetrazoles in copper(ii) perchlorate complexes:
 manipulating coordination chemistry and derived energetic properties
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              609
_journal_paper_doi               10.1039/C8NJ05375H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         '	C8 H24 Cu N20 O2, 2(Cl O4)'
_chemical_formula_sum            'C8 H24 Cl2 Cu N20 O10'
_chemical_formula_weight         694.91
_chemical_name_common
'diaqua tetrakis(2-methyl-5H-tetrazolyl) copper(II) diperchlorate'
_chemical_name_systematic
;
diaqua tetrakis(2-methyl-5H-tetrazolyl) copper(II) diperchlorate
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2036bp
_audit_creation_date
;
'Wed Dec 07 16:35:59 2016'
;
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-11-20 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.004(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8894(7)
_cell_length_b                   19.9150(15)
_cell_length_c                   8.3691(6)
_cell_measurement_reflns_used    3068
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.1130
_cell_measurement_theta_min      4.8060
_cell_volume                     1290.75(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Diamond 2'
_computing_publication_material  'WINGX Version 2013.3'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -41.00   54.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494  -57.0000   30.0000 95

  2 omega   47.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494  -99.0000  150.0000 28

  3 omega   39.00  112.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494 -179.0000   90.0000 73

  4 omega   49.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494   38.0000  -30.0000 45

  5 omega   76.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494   77.0000 -120.0000 26

  6 omega    6.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494   57.0000 -180.0000 92

  7 omega  -62.00  -35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557 -179.0000    0.0000 27

  8 omega  -81.00    0.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557  -77.0000 -120.0000 81

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0277972000
_diffrn_orient_matrix_UB_12      0.0247998000
_diffrn_orient_matrix_UB_13      0.0600505000
_diffrn_orient_matrix_UB_21      -0.0232755000
_diffrn_orient_matrix_UB_22      0.0255386000
_diffrn_orient_matrix_UB_23      -0.0592771000
_diffrn_orient_matrix_UB_31      -0.0841079000
_diffrn_orient_matrix_UB_32      0.0011584000
_diffrn_orient_matrix_UB_33      0.0182990000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11360
_diffrn_reflns_point_group_measured_fraction_full 0.733
_diffrn_reflns_point_group_measured_fraction_max 0.725
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         4.446
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       block
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.160
_refine_diff_density_max         3.239
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 993 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.025(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         4524
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0787P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.416
_reflns_Friedel_fraction_full    0.456
_reflns_Friedel_fraction_max     0.438
_reflns_number_gt                3937
_reflns_number_total             4524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05375h2.cif
_cod_data_source_block           lx593
_cod_depositor_comments
'Adding full bibliography for 7057985--7057989.cif.'
_cod_database_code               7057987
_shelx_estimated_absorpt_t_min   0.553
_shelx_estimated_absorpt_t_max   0.839
_shelxl_version_number           2013-4
_shelx_res_checksum              72043