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_7042499
_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 H4 N12 Na2 O6'
_chemical_formula_sum            'C2 H4 N12 Na2 O6'
_chemical_formula_weight         338.15
_chemical_name_common
'disodium 1,1-dinitramino-5,5-bitetrazolate dihydrate'
_chemical_name_systematic
;
disodium 1,1-dinitramino-5,5-bitetrazolate dihydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date
;
'Fri Aug 12 16:56:28 2016'
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_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-08-19 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2136(3)
_cell_length_b                   10.9858(6)
_cell_length_c                   16.9609(8)
_cell_measurement_reflns_used    3554
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.7390
_cell_measurement_theta_min      4.8110
_cell_volume                     1157.77(10)
_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      123(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 0.996
_diffrn_measurement_details
;
  1 omega  -10.00   96.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -19.0000    0.0000 106

  2 omega   26.00   68.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000   30.0000 42

  3 omega  -25.00   12.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000 -180.0000 37

  4 omega   38.00   75.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000 -180.0000 37

  5 omega  -41.00   17.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -57.0000    0.0000 58

  6 omega   42.00   68.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000 -180.0000 26

  7 omega  -99.00  -12.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -57.0000 -150.0000 87

  8 omega -109.00  -39.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000 -150.0000 70

  9 omega -101.00  -70.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  179.0000   30.0000 31

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0845984000
_diffrn_orient_matrix_UB_12      0.0206981000
_diffrn_orient_matrix_UB_13      -0.0247017000
_diffrn_orient_matrix_UB_21      -0.0442115000
_diffrn_orient_matrix_UB_22      -0.0595286000
_diffrn_orient_matrix_UB_23      -0.0005657000
_diffrn_orient_matrix_UB_31      -0.0626697000
_diffrn_orient_matrix_UB_32      0.0141165000
_diffrn_orient_matrix_UB_33      0.0337070000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8554
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         4.421
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_correction_T_min  0.88041
_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            colorless
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.556
_exptl_crystal_size_mid          0.449
_exptl_crystal_size_min          0.292
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0458P)^2^+0.4644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1059
_reflns_number_total             1132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00536a2.cif
_cod_data_source_block           lx381
_cod_depositor_comments
'Adding full bibliography for 7042497--7042508.cif.'
_cod_database_code               7042499
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.934
_shelxl_version_number           2013-4
_shelx_res_checksum              84370