Synthesis and Crystal Structures of New 5,5'-Azotetrazolates
Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Schottenberger, Herwig; Fischer, Niko; Stierstorfer, Jοrg; Klapοtke, Thomas M.; Crystals 2 (2012) 127–136; doi:10.3390/cryst2010127

data_1508431
_publ_section_title
;
 Synthesis and Crystal Structures of New 5,5'-Azotetrazolates
;
_journal_issue                   1
_journal_name_full               Crystals
_journal_page_first              127
_journal_page_last               136
_journal_paper_doi               10.3390/cryst2010127
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C3 H9 S, 0.5(C2 N10)'
_chemical_formula_sum            'C4 H9 N5 S'
_chemical_formula_weight         159.22
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_contact_author_address
;
  Institut f\"ur Mineralogie und Petrographie
  Leopold-Franzens-Universit\"at Innsbruck
  Innrain 52
  A-6020 Innsbruck
  Austria
;
_audit_creation_date             2011-12-20T09:53:54-00:00
_cell_angle_alpha                113.598(9)
_cell_angle_beta                 98.370(8)
_cell_angle_gamma                99.017(9)
_cell_formula_units_Z            2
_cell_length_a                   5.9032(7)
_cell_length_b                   7.4591(8)
_cell_length_c                   9.2538(8)
_cell_measurement_reflns_used    1483
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.4951
_cell_measurement_theta_min      3.8539
_cell_volume                     358.88(7)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1066817
_diffrn_orient_matrix_UB_12      0.0298691
_diffrn_orient_matrix_UB_13      -0.0125342
_diffrn_orient_matrix_UB_21      -0.06307
_diffrn_orient_matrix_UB_22      -0.0863092
_diffrn_orient_matrix_UB_23      0.0041072
_diffrn_orient_matrix_UB_31      0.0164257
_diffrn_orient_matrix_UB_32      0.0553926
_diffrn_orient_matrix_UB_33      0.0849341
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_unetI/netI     0.038
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2168
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    0.38
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.96071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy fragment'
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.1763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                1162
_reflns_number_total             1288
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file
C4H9N5S_P-1_CCDC846912update_crystals-02-00127-s001_DC176.cif
_cod_data_source_block           la254a_1_chateigner_1508431
_cod_database_code               1508431