Hydrazine 5,5'-bitetrazole-1,1'-diolate: a promising high density energetic salt with good properties.
Zhang, Zhi-Bin; Xu, Cai-Xia; Yin, Xin; Zhang, Jian-Guo; Dalton transactions (Cambridge, England : 2003) 45 (2016) 19045–19052; doi:10.1039/c6dt03960j

data_7041111
_publ_section_title
;
 Hydrazine 5,5'-bitetrazole-1,1'-diolate: a promising high density
 energetic salt with good properties.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19045
_journal_page_last               19052
_journal_paper_doi               10.1039/c6dt03960j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C2 H6 N10 O2'
_chemical_formula_weight         202.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_audit_update_record
;
2016-05-11 deposited with the CCDC.
2016-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                98.6820(10)
_cell_angle_beta                 90.7020(10)
_cell_angle_gamma                109.077(2)
_cell_formula_units_Z            1
_cell_length_a                   4.7510(3)
_cell_length_b                   5.9102(4)
_cell_length_c                   6.7024(5)
_cell_measurement_reflns_used    776
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.201
_cell_measurement_theta_min      3.082
_cell_volume                     175.44(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0327
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_diffrn_reflns_limit_h_max       5
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_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            888
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_correction_T_min  0.9299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       white
_exptl_crystal_F_000             104
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       2.1(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0492
_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^)+(0.1167P)^2^+0.0066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                561
_reflns_number_total             609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03960j2.cif
_cod_data_source_block           160508d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041111--7041112.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7041111