Metal salts and complexes of 1,1'-dinitramino-5,5'-bitetrazole.
Szimhardt, Norbert; Bölter, Marc F; Born, Maximilian; Klapötke, Thomas M; Stierstorfer, Jörg; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5033–5040; doi:10.1039/c7dt00536a

data_7042503
_publ_section_title
;
 Metal salts and complexes of 1,1'-dinitramino-5,5'-bitetrazole.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5033
_journal_page_last               5040
_journal_paper_doi               10.1039/c7dt00536a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C2 H12 Cu N16 O4, H2 O'
_chemical_formula_sum            'C2 H14 Cu N16 O5'
_chemical_formula_weight         405.83
_chemical_name_common
'tetraammino copper(II) dinitraminobitetrazolate monohydrate'
_chemical_name_systematic
;
tetraammino copper(II) dinitraminobitetrazolate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date
;
'Mon Sep 05 19:34:42 2016'
;
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-09-06 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.739(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4131(5)
_cell_length_b                   7.4648(3)
_cell_length_c                   17.2079(8)
_cell_measurement_reflns_used    1615
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.2050
_cell_measurement_theta_min      4.6280
_cell_volume                     1449.03(11)
_computing_cell_refinement
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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_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
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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_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -84.00    2.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -38.0000 -180.0000 86

  2 omega -111.00  -85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  179.0000  -30.0000 26

  3 omega  -37.00   28.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -57.0000  -60.0000 65

  4 omega   35.00   74.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  -60.0000 39

  5 omega  -34.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -57.0000    0.0000 59

  6 omega    7.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   38.0000  120.0000 82

  7 omega  -24.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000 -180.0000 97

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0526741000
_diffrn_orient_matrix_UB_12      -0.0045918000
_diffrn_orient_matrix_UB_13      -0.0171074000
_diffrn_orient_matrix_UB_21      0.0321063000
_diffrn_orient_matrix_UB_22      0.0400154000
_diffrn_orient_matrix_UB_23      0.0341370000
_diffrn_orient_matrix_UB_31      0.0121133500
_diffrn_orient_matrix_UB_32      -0.0860739500
_diffrn_orient_matrix_UB_33      0.0167743000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5250
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.988
_diffrn_reflns_theta_min         4.216
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_correction_T_min  0.95307
_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    1.860
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0243P)^2^+1.5840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1205
_reflns_number_total             1422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00536a2.cif
_cod_data_source_block           lx409
_cod_depositor_comments
'Adding full bibliography for 7042497--7042508.cif.'
_cod_database_code               7042503
_shelx_estimated_absorpt_t_min   0.714
_shelx_estimated_absorpt_t_max   0.926
_shelxl_version_number           2013-4
_shelx_res_checksum              18247