#------------------------------------------------------------------------------
#$Date: 2018-09-12 12:02:23 +0200 (Wed 12 de Sep de 2018) $
#$Revision: 210875 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/38/4103804.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4103804
loop_
_publ_author_name
'Klapötke, Thomas M.'
'Stierstorfer, Jörg'
_publ_section_title
;
 The CN₇⁻ 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         'C N7, H5 N2'
_chemical_formula_sum            'C H5 N9'
_chemical_formula_weight         143.14
_chemical_name_common            'hydrazinium 5-azidotetrazolate'
_chemical_name_systematic        'hydrazinium 5-azidotetrazolate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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               'Joerg Stierstorfer'
_audit_creation_date
;
'Wed Feb 06 19:01:23 2008'
;
_audit_creation_method           SHELXL-97
_audit_update_record             07.02.2008
_cell_angle_alpha                90.00
_cell_angle_beta                 101.437(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8114(5)
_cell_length_b                   7.4641(4)
_cell_length_c                   7.6676(4)
_cell_measurement_reflns_used    1437
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.4794
_cell_measurement_theta_min      3.8402
_cell_volume                     606.47(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_UB_11      -0.0299335587
_diffrn_orient_matrix_UB_12      -0.0288503747
_diffrn_orient_matrix_UB_13      -0.0632077790
_diffrn_orient_matrix_UB_21      0.0893130781
_diffrn_orient_matrix_UB_22      -0.0160929040
_diffrn_orient_matrix_UB_23      -0.0055971593
_diffrn_orient_matrix_UB_31      -0.0063678975
_diffrn_orient_matrix_UB_32      -0.0892415363
_diffrn_orient_matrix_UB_33      0.0214671500
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3021
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.85
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.99000
_exptl_absorpt_correction_T_min  0.97188
_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    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                824
_reflns_number_total             1192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8077522_si_002_2_N2H5_CN7.cif
_cod_data_source_block           dx044
_cod_database_code               4103804
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
H8B H 0.4580(16) 0.2719(19) 0.977(2) 0.027(4) Uiso 1 1 d
H8C H 0.3892(15) 0.145(2) 0.846(2) 0.028(4) Uiso 1 1 d
H9B H 0.2558(14) 0.374(2) 0.9894(19) 0.021(4) Uiso 1 1 d
H8A H 0.3739(15) 0.351(2) 0.813(2) 0.036(5) Uiso 1 1 d
H9A H 0.2185(16) 0.195(2) 0.928(2) 0.032(5) Uiso 1 1 d
N8 N 0.38390(12) 0.25723(18) 0.89433(17) 0.0162(3) Uani 1 1 d
N6 N -0.05695(11) 0.30382(16) 0.58176(17) 0.0211(3) Uani 1 1 d
N1 N -0.32635(10) 0.39563(15) 0.26769(15) 0.0173(3) Uani 1 1 d
N4 N -0.24396(10) 0.13198(15) 0.36548(15) 0.0173(3) Uani 1 1 d
C1 C -0.23327(13) 0.30904(18) 0.37388(18) 0.0148(3) Uani 1 1 d
N9 N 0.28085(12) 0.25956(18) 0.99032(17) 0.0182(3) Uani 1 1 d
N5 N -0.13391(10) 0.40298(15) 0.48264(15) 0.0191(3) Uani 1 1 d
N2 N -0.40042(11) 0.26223(15) 0.18726(16) 0.0172(3) Uani 1 1 d
N3 N -0.35217(11) 0.10617(15) 0.24526(16) 0.0187(3) Uani 1 1 d
N7 N 0.01888(12) 0.23191(18) 0.67757(19) 0.0314(4) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N8 0.0176(7) 0.0142(7) 0.0157(7) 0.0010(6) 0.0006(5) 0.0008(6)
N6 0.0158(6) 0.0236(7) 0.0224(7) 0.0011(6) 0.0003(6) -0.0029(6)
N1 0.0176(6) 0.0151(6) 0.0171(7) -0.0003(5) -0.0011(5) -0.0010(5)
N4 0.0147(6) 0.0164(6) 0.0193(7) -0.0006(5) -0.0002(5) -0.0004(5)
C1 0.0166(7) 0.0148(7) 0.0134(7) -0.0013(6) 0.0035(6) -0.0018(6)
N9 0.0179(7) 0.0156(7) 0.0209(7) -0.0011(6) 0.0030(5) -0.0018(6)
N5 0.0159(6) 0.0184(7) 0.0200(7) 0.0015(5) -0.0037(5) 0.0005(5)
N2 0.0175(6) 0.0149(6) 0.0180(6) -0.0021(5) 0.0010(5) -0.0021(5)
N3 0.0187(6) 0.0161(6) 0.0204(7) 0.0001(5) 0.0018(5) 0.0003(5)
N7 0.0213(7) 0.0355(8) 0.0327(8) 0.0095(7) -0.0065(6) 0.0006(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N9 N8 H8B 107.4(10)
N9 N8 H8C 109.1(10)
H8B N8 H8C 105.5(13)
N9 N8 H8A 109.5(10)
H8B N8 H8A 110.0(14)
H8C N8 H8A 115.0(14)
N7 N6 N5 172.29(15)
C1 N1 N2 103.29(11)
C1 N4 N3 103.31(10)
N4 C1 N1 113.97(12)
N4 C1 N5 124.97(12)
N1 C1 N5 121.06(12)
N8 N9 H9B 105.5(10)
N8 N9 H9A 107.3(11)
H9B N9 H9A 108.5(14)
N6 N5 C1 113.70(11)
N3 N2 N1 109.83(11)
N2 N3 N4 109.60(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N8 N9 1.4521(17)
N8 H8B 0.923(17)
N8 H8C 0.921(16)
N8 H8A 0.930(17)
N6 N7 1.1230(16)
N6 N5 1.2517(16)
N1 C1 1.3299(17)
N1 N2 1.3481(15)
N4 C1 1.3271(18)
N4 N3 1.3520(16)
C1 N5 1.4092(17)
N9 H9B 0.898(16)
N9 H9A 0.887(18)
N2 N3 1.3171(15)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8C N3 0.921(16) 2.014(16) 2.9112(18) 164.1(14) 3_556
N9 H9B N4 0.898(16) 2.238(17) 3.0469(18) 149.6(13) 2_556
N8 H8A N1 0.930(17) 2.025(17) 2.8875(18) 153.5(15) 3_566
N8 H8A N9 0.930(17) 2.610(17) 3.0797(19) 111.9(12) 4_565
N9 H9A N5 0.887(18) 2.513(17) 3.1275(18) 127.0(14) 2_546
N9 H9A N7 0.887(18) 2.603(17) 3.3349(19) 140.5(14) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N3 N4 C1 N1 -0.19(15)
N3 N4 C1 N5 -179.92(13)
N2 N1 C1 N4 -0.01(15)
N2 N1 C1 N5 179.74(12)
N4 C1 N5 N6 -3.8(2)
N1 C1 N5 N6 176.51(12)
C1 N1 N2 N3 0.22(15)
N1 N2 N3 N4 -0.35(15)
C1 N4 N3 N2 0.32(14)
