Di(1H-tetrazol-5-yl)methanone oxime and 5,5′-(hydrazonomethylene)bis(1H-tetrazole) and their salts: a family of highly useful new tetrazoles and energetic materials
Chand, Deepak; Parrish, Damon A.; Shreeve, Jean'ne M.; Journal of Materials Chemistry A 1 (2013) 15383–; doi:10.1039/c3ta13425c

data_7239553
_publ_section_title
;
 Di(1H-tetrazol-5-yl)methanone oxime and
 5,5&#x2032;-(hydrazonomethylene)bis(1H-tetrazole) and their salts: a
 family of highly useful new tetrazoles and energetic materials
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              15383
_journal_paper_doi               10.1039/c3ta13425c
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C3 H3 N9 O1, C2 H6 O1 S1'
_chemical_formula_sum            'C5 H9 N9 O2 S'
_chemical_formula_weight         259.27
_chemical_name_systematic
; 
 di(2H-tetrazol-5-yl)methanone oxime DMSO 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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             2013-04-05
_audit_creation_method           'from SHELXTL CIF, local template and enCIFer'
_cell_angle_alpha                68.811(3)
_cell_angle_beta                 84.903(3)
_cell_angle_gamma                89.122(3)
_cell_formula_units_Z            2
_cell_length_a                   4.3993(9)
_cell_length_b                   10.477(2)
_cell_length_c                   12.184(3)
_cell_measurement_temperature    150(2)
_cell_volume                     521.46(19)
_computing_cell_refinement       'Bruker APEX2 v2010.3-0 (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2 v2010.3-0 (Bruker, 2009)'
_computing_data_reduction
;
Bruker SAINT v7.68A (Bruker, 2009), Bruker XPREP v2008/2 (Bruker, 2008)
;
_computing_molecular_graphics    'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_computing_publication_material  'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5676
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.1387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                2165
_reflns_number_total             2709
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3ta13425c.txt
_cod_data_source_block           shrv235
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        521.49(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239553