#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:55:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179312 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/09/4320904.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_4320904
loop_
_publ_author_name
'Hans P. H. Arp'
'Andreas Decken'
'Jack Passmore'
'Dale J. Wood'
_publ_section_title
;
 Preparation, Characterization, X-ray Crystal Structure, and Energetics of
 Cesium 5-Cyano-1,2,3,4-Tetrazolate: Cs[NCCNNNN]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1840
_journal_page_last               1848
_journal_paper_doi               10.1021/ic990828q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C2 Cs N5'
_chemical_formula_weight         226.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 120.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.297(2)
_cell_length_b                   11.040(2)
_cell_length_c                   6.9830(10)
_cell_measurement_temperature    293(2)
_cell_volume                     552.2(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1343
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4306
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    6.593
_exptl_crystal_density_diffrn    2.730
_exptl_crystal_F_000             408
_refine_diff_density_max         1.582
_refine_diff_density_min         -2.197
_refine_diff_density_rms         0.294
_refine_ls_extinction_coef       0.0230(21)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.094
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_obs          0.0475
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1201
_refine_ls_wR_factor_obs         0.1120
_reflns_number_observed          1095
_reflns_number_total             1217
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990828q.cif
_cod_data_source_block           jp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        552.2(2)
_cod_database_code               4320904
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cs Cs 1.0000 0.11087(3) 0.2500 0.0366(2) Uani 1 d S .
N1 N 1.0000 0.8089(7) 0.2500 0.065(2) Uani 1 d S .
C2 C 1.0000 0.7059(7) 0.2500 0.0455(15) Uani 1 d S .
C3 C 1.0000 0.5764(6) 0.2500 0.0311(9) Uani 1 d S .
N4 N 0.8507(5) 0.5099(4) 0.1992(7) 0.0412(8) Uani 1 d . .
N5 N 0.9119(7) 0.3963(4) 0.2202(9) 0.0404(9) Uani 1 d . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cs N5 23.4(2) 6_756 . ?
N5 Cs N4 121.33(12) 6_756 7_655 ?
N5 Cs N4 105.77(12) . 7_655 ?
N5 Cs N4 105.77(12) 6_756 4 ?
N5 Cs N4 121.33(12) . 4 ?
N4 Cs N4 132.3(2) 7_655 4 ?
N5 Cs N4 120.54(13) 6_756 8_646 ?
N5 Cs N4 98.86(13) . 8_646 ?
N4 Cs N4 64.07(7) 7_655 8_646 ?
N4 Cs N4 99.43(9) 4 8_646 ?
N5 Cs N4 98.86(13) 6_756 3_545 ?
N5 Cs N4 120.54(13) . 3_545 ?
N4 Cs N4 99.43(9) 7_655 3_545 ?
N4 Cs N4 64.07(7) 4 3_545 ?
N4 Cs N4 140.5(2) 8_646 3_545 ?
N5 Cs N1 168.32(10) 6_756 1_545 ?
N5 Cs N1 168.32(10) . 1_545 ?
N4 Cs N1 66.15(8) 7_655 1_545 ?
N4 Cs N1 66.15(8) 4 1_545 ?
N4 Cs N1 70.24(8) 8_646 1_545 ?
N4 Cs N1 70.24(8) 3_545 1_545 ?
N5 Cs N5 99.97(11) 6_756 7_655 ?
N5 Cs N5 82.71(12) . 7_655 ?
N4 Cs N5 23.17(10) 7_655 7_655 ?
N4 Cs N5 154.19(10) 4 7_655 ?
N4 Cs N5 64.97(13) 8_646 7_655 ?
N4 Cs N5 114.03(13) 3_545 7_655 ?
N1 Cs N5 88.65(7) 1_545 7_655 ?
N5 Cs N5 82.71(12) 6_756 4 ?
N5 Cs N5 99.97(11) . 4 ?
N4 Cs N5 154.19(10) 7_655 4 ?
N4 Cs N5 23.17(10) 4 4 ?
N4 Cs N5 114.03(13) 8_646 4 ?
N4 Cs N5 64.97(13) 3_545 4 ?
N1 Cs N5 88.65(7) 1_545 4 ?
N5 Cs N5 177.30(13) 7_655 4 ?
N5 Cs N1 78.9(2) 6_756 5_766 ?
N5 Cs N1 73.2(2) . 5_766 ?
N4 Cs N1 126.15(9) 7_655 5_766 ?
N4 Cs N1 66.98(11) 4 5_766 ?
N4 Cs N1 63.09(10) 8_646 5_766 ?
N4 Cs N1 128.24(9) 3_545 5_766 ?
N1 Cs N1 104.24(12) 1_545 5_766 ?
N5 Cs N1 117.29(10) 7_655 5_766 ?
N5 Cs N1 63.46(10) 4 5_766 ?
N5 Cs N1 73.2(2) 6_756 5_765 ?
N5 Cs N1 78.9(2) . 5_765 ?
N4 Cs N1 66.98(11) 7_655 5_765 ?
N4 Cs N1 126.15(9) 4 5_765 ?
N4 Cs N1 128.24(9) 8_646 5_765 ?
N4 Cs N1 63.09(10) 3_545 5_765 ?
N1 Cs N1 104.24(12) 1_545 5_765 ?
N5 Cs N1 63.46(10) 7_655 5_765 ?
N5 Cs N1 117.29(10) 4 5_765 ?
N1 Cs N1 151.5(2) 5_766 5_765 ?
N5 Cs Cs 121.42(11) 6_756 5_755 ?
N5 Cs Cs 127.10(11) . 5_755 ?
N4 Cs Cs 49.73(8) 7_655 5_755 ?
N4 Cs Cs 100.50(8) 4 5_755 ?
N4 Cs Cs 104.98(8) 8_646 5_755 ?
N4 Cs Cs 49.71(8) 3_545 5_755 ?
N1 Cs Cs 54.964(10) 1_545 5_755 ?
N5 Cs Cs 66.68(10) 7_655 5_755 ?
N5 Cs Cs 111.64(9) 4 5_755 ?
N1 Cs Cs 159.20(12) 5_766 5_755 ?
N1 Cs Cs 49.27(12) 5_765 5_755 ?
C2 N1 Cs 180.000(1) . 1_565 ?
C2 N1 Cs 104.24(12) . 5_766 ?
Cs N1 Cs 75.76(12) 1_565 5_766 ?
C2 N1 Cs 104.24(12) . 5_765 ?
Cs N1 Cs 75.76(12) 1_565 5_765 ?
Cs N1 Cs 151.5(2) 5_766 5_765 ?
N1 C2 C3 180.000(2) . . ?
N4 C3 N4 112.7(6) . 6_756 ?
N4 C3 C2 123.6(3) . . ?
N4 C3 C2 123.6(3) 6_756 . ?
C3 N4 N5 103.8(4) . . ?
C3 N4 Cs 137.3(3) . 7_655 ?
N5 N4 Cs 80.1(3) . 7_655 ?
C3 N4 Cs 122.7(3) . 3_455 ?
N5 N4 Cs 127.9(3) . 3_455 ?
Cs N4 Cs 80.57(9) 7_655 3_455 ?
N5 N5 N4 109.8(3) 6_756 . ?
N5 N5 Cs 78.32(10) 6_756 . ?
N4 N5 Cs 171.9(4) . . ?
N5 N5 Cs 137.8(6) 6_756 7_655 ?
N4 N5 Cs 76.7(3) . 7_655 ?
Cs N5 Cs 97.29(12) . 7_655 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs N5 3.217(4) 6_756 ?
Cs N5 3.217(4) . ?
Cs N4 3.297(4) 7_655 ?
Cs N4 3.297(4) 4 ?
Cs N4 3.298(4) 8_646 ?
Cs N4 3.298(4) 3_545 ?
Cs N1 3.334(8) 1_545 ?
Cs N5 3.338(5) 7_655 ?
Cs N5 3.338(5) 4 ?
Cs N1 3.602(2) 5_766 ?
Cs N1 3.602(2) 5_765 ?
Cs Cs 4.2642(6) 5_755 ?
N1 C2 1.137(10) . ?
N1 Cs 3.334(8) 1_565 ?
N1 Cs 3.602(2) 5_766 ?
N1 Cs 3.602(2) 5_765 ?
C2 C3 1.430(9) . ?
C3 N4 1.325(5) . ?
C3 N4 1.325(5) 6_756 ?
N4 N5 1.333(6) . ?
N4 Cs 3.297(4) 7_655 ?
N4 Cs 3.298(4) 3_455 ?
N5 N5 1.303(11) 6_756 ?
N5 Cs 3.338(5) 7_655 ?
