1,4-Diazabicyclo[2.2.2]octane (DABCO) 5-aminotetrazolates
Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Hummel, Michael; Schottenberger, Herwig; Crystals 2 (2012) 96–104; doi:10.3390/cryst2010096

data_1508429
_publ_section_title
;
 1,4-Diazabicyclo[2.2.2]octane (DABCO) 5-aminotetrazolates
;
_journal_issue                   1
_journal_name_full               Crystals
_journal_page_first              96
_journal_page_last               104
_journal_paper_doi               10.3390/cryst2010096
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C6 H13 N2, C H2 N5, H2 O'
_chemical_formula_sum            'C7 H17 N7 O'
_chemical_formula_weight         215.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'V. Kahlenberg'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_contact_author_address
;
  Institut f\"ur Mineralogie und Petrographie
  Leopold-Franzens-Universit\"at Innsbruck
  Innrain 52
  A-6020 Innsbruck
  Austria
;
_audit_contact_author_email      Volker.Kahlenberg@uibk.ac.at
_audit_contact_author_fax        '+43 512 507 2926'
_audit_contact_author_phone      '+43 512 507 5503'
_audit_creation_date             2008-10-31T13:12:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.894(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8064(3)
_cell_length_b                   11.1285(3)
_cell_length_c                   10.5456(3)
_cell_measurement_reflns_used    3449
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3272
_cell_measurement_theta_min      2.9902
_cell_volume                     1007.43(5)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3822
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       '\w (1\% width)'
_diffrn_orient_matrix_UB_11      0.0655002008
_diffrn_orient_matrix_UB_12      0.0231650313
_diffrn_orient_matrix_UB_13      -0.0208901904
_diffrn_orient_matrix_UB_21      0.036810615
_diffrn_orient_matrix_UB_22      0.0134186897
_diffrn_orient_matrix_UB_23      0.0654775043
_diffrn_orient_matrix_UB_31      0.0346110638
_diffrn_orient_matrix_UB_32      -0.0579527967
_diffrn_orient_matrix_UB_33      0.0067671537
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7322
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fragment of a plate'
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.04
_refine_ls_extinction_coef       0.009(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   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1850
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0448P)^2^+0.2273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                1492
_reflns_number_total             1850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
C7H17N7O_P21_c_CCDC855700_crystals-02-00096-s001_DC174.cif
_cod_data_source_block           sch1_3_chateigner_1508429
_cod_database_code               1508429