The CN~7~^-^ anion
Klapötke, Thomas M.; Stierstorfer, Jörg; Journal of the American Chemical Society 131 (2009) 1122–1134; doi:10.1021/ja8077522

data_4103807
_publ_section_title
;
 The CN~7~^-^ anion
;
_journal_coden_ASTM              JACSAT
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1122
_journal_page_last               1134
_journal_paper_doi               10.1021/ja8077522
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         '2(C H6 N3), 2(C N7), H2 O'
_chemical_formula_sum            'C2 H7 N10 O0.5'
_chemical_formula_weight         179.17
_chemical_name_common            'guanidinium 5-azidotetrazolate'
_chemical_name_systematic        'guanidinium 5-azidotetrazolate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Joerg Stierstorfer'
_audit_creation_date
;
'Fri Mar 14 16:30:17 2008'
;
_audit_creation_method           SHELXL-97
_audit_update_record             14.03.08
_cell_angle_alpha                90.00
_cell_angle_beta                 94.361(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.5374(8)
_cell_length_b                   15.3120(9)
_cell_length_c                   10.5731(6)
_cell_measurement_reflns_used    1246
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.4450
_cell_measurement_theta_min      3.8553
_cell_volume                     1539.59(18)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
;
_computing_molecular_graphics
;
'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
;
_computing_publication_material
'PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_UB_11      -0.0043568689
_diffrn_orient_matrix_UB_12      -0.0363895981
_diffrn_orient_matrix_UB_13      0.0408387787
_diffrn_orient_matrix_UB_21      0.0345874336
_diffrn_orient_matrix_UB_22      0.0242483265
_diffrn_orient_matrix_UB_23      0.0501420306
_diffrn_orient_matrix_UB_31      -0.0659876140
_diffrn_orient_matrix_UB_32      0.0152039405
_diffrn_orient_matrix_UB_33      0.0179323239
_diffrn_radiation_collimation    0.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_sigmaI/netI    0.1685
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7183
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.84
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.99000
_exptl_absorpt_correction_T_min  0.92995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SCALE3 ABSPACK - An Oxford Diffraction program (1.0.4,gui:1.0.3)
(C) 2005 Oxford Diffraction Ltd.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                1128
_reflns_number_total             2835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8077522_si_002_5_GuCN7.cif
_cod_data_source_block           dx097
_cod_database_code               4103807