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

data_4103803
_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         'C6 H32 Ca3 N42 O16'
_chemical_formula_sum            'C6 H32 Ca3 N42 O16'
_chemical_formula_weight         1068.98
_chemical_name_common            'calcium 5-azidotetrazolate pentahydrate'
_chemical_name_systematic        'calcium 5-azidotetrazolate pentahydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Joerg Stierstorfer'
_audit_creation_date
;
'Tue Mar 18 19:36:29 2008'
;
_audit_creation_method           SHELXL-97
_audit_update_record             18.03.2008
_cell_angle_alpha                90.0
_cell_angle_beta                 109.246(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.448(5)
_cell_length_b                   6.616(5)
_cell_length_c                   28.057(5)
_cell_measurement_reflns_used    2451
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.3822
_cell_measurement_theta_min      3.6670
_cell_volume                     4285(3)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_UB_11      -0.0076530740
_diffrn_orient_matrix_UB_12      0.1026776432
_diffrn_orient_matrix_UB_13      -0.0056721500
_diffrn_orient_matrix_UB_21      -0.0234812248
_diffrn_orient_matrix_UB_22      -0.0114478482
_diffrn_orient_matrix_UB_23      0.0093240972
_diffrn_orient_matrix_UB_31      0.0182820212
_diffrn_orient_matrix_UB_32      0.0282911473
_diffrn_orient_matrix_UB_33      0.0244650335
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.1044
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9922
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.68
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.97000
_exptl_absorpt_correction_T_min  0.91261
_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    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         3947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0423
_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          0.0763
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                2220
_reflns_number_total             3947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8077522_si_002_10_Ca2CN14.cif
_cod_data_source_block           dx105
_cod_database_code               4103803