#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:43:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179455 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/52/4335266.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_4335266
loop_
_publ_author_name
'Ralf Haiges'
'Karl O. Christe'
_publ_contact_author_address
;
University of Southern California
Loker Hydrocarbon Research Institute and Department of Chemistry
Los Angeles, CA 90089
USA
;
_publ_contact_author_email       haiges@usc.edu
_publ_contact_author_name        'Ralf Haiges'
_publ_contact_author_phone       '+1 (213) 740-3197'
_publ_section_title
;
 Energetic High-Nitrogen Compounds: 5-(Trinitromethyl)-2H-tetrazole and
 -tetrazolates, Preparation, Characterization, and Conversion into
 5-(Dinitromethyl)tetrazoles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7249
_journal_page_last               7260
_journal_paper_doi               10.1021/ic400919n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C2 N7 O6, Cs'
_chemical_formula_sum            'C2 Cs N7 O6'
_chemical_formula_weight         351.00
_chemical_name_common            CsTNTz
_chemical_name_systematic        'cesium 5-trinitromethyltetrazolate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.2842(5)
_cell_angle_beta                 79.0115(5)
_cell_angle_gamma                87.5204(5)
_cell_formula_units_Z            2
_cell_length_a                   5.9537(2)
_cell_length_b                   7.7298(2)
_cell_length_c                   10.0994(3)
_cell_measurement_temperature    100.(2)
_cell_volume                     453.85(2)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.6-0'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11222
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.06
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    4.114
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2008/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.568
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.378
_refine_ls_extinction_coef       0.0093(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0126
_refine_ls_R_factor_gt           0.0118
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0118P)²+0.1353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0279
_refine_ls_wR_factor_ref         0.0281
_reflns_number_gt                2638
_reflns_number_total             2721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400919n_si_001_6.cif
_cod_data_source_block           CsTNTz
_cod_database_code               4335266
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
C C1 -0.0061(2) 0.20021(16) 0.84757(13) 0.0101(2) Uani d 1
C C2 0.1676(2) 0.21648(16) 0.72151(13) 0.0110(2) Uani d 1
Cs Cs1 0.26456(12) 0.302135(9) 1.168574(7) 0.01097(3) Uani d 1
N N1 -0.04238(19) 0.33184(15) 0.92616(11) 0.0130(2) Uani d 1
N N2 -0.21361(19) 0.27669(15) 1.02571(12) 0.0138(2) Uani d 1
N N3 -0.27441(19) 0.11966(15) 1.00547(12) 0.0143(2) Uani d 1
N N4 -0.14615(19) 0.06790(15) 0.89140(12) 0.0134(2) Uani d 1
N N5 0.3020(2) 0.04869(15) 0.68582(11) 0.0149(2) Uani d 1
N N6 0.33871(19) 0.35622(15) 0.73052(12) 0.0136(2) Uani d 1
N N7 0.0636(2) 0.27789(15) 0.59494(11) 0.0145(2) Uani d 1
O O1 0.1844(2) -0.07318(13) 0.67806(11) 0.0228(2) Uani d 1
O O2 0.50915(18) 0.05140(15) 0.66622(12) 0.0237(2) Uani d 1
O O3 0.3548(2) 0.48100(14) 0.64625(12) 0.0243(2) Uani d 1
O O4 0.44147(17) 0.32915(14) 0.82382(11) 0.0177(2) Uani d 1
O O5 -0.10737(18) 0.37006(14) 0.61420(11) 0.0207(2) Uani d 1
O O6 0.1647(2) 0.23124(16) 0.48752(11) 0.0260(2) Uani d 1
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N4 C1 N1 . . 113.69(11)
N4 C1 C2 . . 126.76(11)
N1 C1 C2 . . 119.45(11)
C1 C2 N5 . . 115.22(10)
C1 C2 N6 . . 109.61(10)
N5 C2 N6 . . 108.46(10)
C1 C2 N7 . . 112.79(10)
N5 C2 N7 . . 104.74(10)
N6 C2 N7 . . 105.46(10)
N4 Cs1 O6 2_557 1_556 96.54(3)
N4 Cs1 N2 2_557 1_655 95.07(3)
O6 Cs1 N2 1_556 1_655 115.85(3)
N4 Cs1 N1 2_557 2_567 127.71(3)
O6 Cs1 N1 1_556 2_567 111.00(3)
N2 Cs1 N1 1_655 2_567 110.02(3)
N4 Cs1 N3 2_557 1_655 71.32(3)
O6 Cs1 N3 1_556 1_655 117.04(3)
N2 Cs1 N3 1_655 1_655 23.75(3)
N1 Cs1 N3 2_567 1_655 125.28(3)
N4 Cs1 N1 2_557 . 69.83(3)
O6 Cs1 N1 1_556 . 136.07(3)
N2 Cs1 N1 1_655 . 107.04(3)
N1 Cs1 N1 2_567 . 59.34(3)
N3 Cs1 N1 1_655 . 98.36(3)
N4 Cs1 O1 2_557 2_557 53.38(3)
O6 Cs1 O1 1_556 2_557 60.25(3)
N2 Cs1 O1 1_655 2_557 144.29(3)
N1 Cs1 O1 2_567 2_557 103.49(3)
N3 Cs1 O1 1_655 2_557 121.96(3)
N1 Cs1 O1 . 2_557 79.62(3)
N4 Cs1 O2 2_557 2_657 61.54(3)
O6 Cs1 O2 1_556 2_657 57.65(3)
N2 Cs1 O2 1_655 2_657 74.42(3)
N1 Cs1 O2 2_567 2_657 167.85(3)
N3 Cs1 O2 1_655 2_657 63.02(3)
N1 Cs1 O2 . 2_657 131.19(3)
O1 Cs1 O2 2_557 2_657 75.34(3)
N4 Cs1 O4 2_557 2_667 161.79(3)
O6 Cs1 O4 1_556 2_667 92.62(3)
N2 Cs1 O4 1_655 2_667 66.75(3)
N1 Cs1 O4 2_567 2_667 62.10(3)
N3 Cs1 O4 1_655 2_667 90.51(3)
N1 Cs1 O4 . 2_667 113.29(3)
O1 Cs1 O4 2_557 2_667 143.95(3)
O2 Cs1 O4 2_657 2_667 111.62(3)
N4 Cs1 O4 2_557 . 79.45(3)
O6 Cs1 O4 1_556 . 170.79(3)
N2 Cs1 O4 1_655 . 56.77(3)
N1 Cs1 O4 2_567 . 77.76(3)
N3 Cs1 O4 1_655 . 53.86(3)
N1 Cs1 O4 . . 50.38(3)
O1 Cs1 O4 2_557 . 121.63(3)
O2 Cs1 O4 2_657 . 113.37(3)
O4 Cs1 O4 2_667 . 89.10(2)
N4 Cs1 N2 2_557 . 63.81(3)
O6 Cs1 N2 1_556 . 113.50(3)
N2 Cs1 N2 1_655 . 128.02(4)
N1 Cs1 N2 2_567 . 64.59(3)
N3 Cs1 N2 1_655 . 114.33(3)
N1 Cs1 N2 . . 22.74(3)
O1 Cs1 N2 2_557 . 57.82(3)
O2 Cs1 N2 2_657 . 122.26(3)
O4 Cs1 N2 2_667 . 126.08(3)
O4 Cs1 N2 . . 72.34(3)
N4 Cs1 O5 2_557 2_567 144.17(3)
O6 Cs1 O5 1_556 2_567 56.72(3)
N2 Cs1 O5 1_655 2_567 117.21(3)
N1 Cs1 O5 2_567 2_567 57.41(3)
N3 Cs1 O5 1_655 2_567 139.55(3)
N1 Cs1 O5 . 2_567 111.20(3)
O1 Cs1 O5 2_557 2_567 90.97(3)
O2 Cs1 O5 2_657 2_567 110.44(3)
O4 Cs1 O5 2_667 2_567 53.09(2)
O4 Cs1 O5 . 2_567 130.34(2)
N2 Cs1 O5 . 2_567 102.66(3)
C1 N1 N2 . . 103.43(11)
C1 N1 Cs1 . 2_567 122.21(8)
N2 N1 Cs1 . 2_567 98.89(7)
C1 N1 Cs1 . . 114.06(8)
N2 N1 Cs1 . . 84.56(7)
Cs1 N1 Cs1 2_567 . 120.66(3)
N3 N2 N1 . . 109.68(11)
N3 N2 Cs1 . 1_455 81.89(7)
N1 N2 Cs1 . 1_455 149.61(8)
N3 N2 Cs1 . . 117.38(8)
N1 N2 Cs1 . . 72.71(7)
Cs1 N2 Cs1 1_455 . 128.03(4)
N3 N2 Cs1 . 2_567 130.52(8)
N1 N2 Cs1 . 2_567 59.93(7)
Cs1 N2 Cs1 1_455 2_567 90.89(3)
Cs1 N2 Cs1 . 2_567 105.50(3)
N2 N3 N4 . . 109.96(11)
N2 N3 Cs1 . 1_455 74.36(7)
N4 N3 Cs1 . 1_455 151.56(8)
N2 N3 Cs1 . 2_557 158.16(8)
N4 N3 Cs1 . 2_557 48.21(6)
Cs1 N3 Cs1 1_455 2_557 124.49(3)
C1 N4 N3 . . 103.23(10)
C1 N4 Cs1 . 2_557 143.66(8)
N3 N4 Cs1 . 2_557 113.08(8)
O2 N5 O1 . . 127.29(12)
O2 N5 C2 . . 118.02(11)
O1 N5 C2 . . 114.67(11)
O4 N6 O3 . . 127.28(12)
O4 N6 C2 . . 115.21(11)
O3 N6 C2 . . 117.50(11)
O5 N7 O6 . . 127.47(12)
O5 N7 C2 . . 116.00(11)
O6 N7 C2 . . 116.51(11)
N5 O1 Cs1 . 2_557 144.66(9)
N5 O2 Cs1 . 2_657 111.63(9)
N6 O3 Cs1 . 2_667 90.60(8)
N6 O4 Cs1 . 2_667 106.71(8)
N6 O4 Cs1 . . 132.42(8)
Cs1 O4 Cs1 2_667 . 90.90(2)
N7 O5 Cs1 . 2_567 131.11(9)
N7 O6 Cs1 . 1_554 147.05(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N4 . 1.3341(16)
C1 N1 . 1.3373(16)
C1 C2 . 1.4778(18)
C2 N5 . 1.5315(16)
C2 N6 . 1.5372(17)
C2 N7 . 1.5487(17)
Cs1 N4 2_557 3.1189(11)
Cs1 O6 1_556 3.1585(11)
Cs1 N2 1_655 3.1729(11)
Cs1 N1 2_567 3.2077(11)
Cs1 N3 1_655 3.2621(12)
Cs1 N1 . 3.3081(12)
Cs1 O1 2_557 3.3107(11)
Cs1 O2 2_657 3.4201(11)
Cs1 O4 2_667 3.4232(10)
Cs1 O4 . 3.4281(11)
Cs1 N2 . 3.4491(12)
Cs1 O5 2_567 3.4969(11)
N1 N2 . 1.3392(16)
N1 Cs1 2_567 3.2077(11)
N2 N3 . 1.3273(16)
N2 Cs1 1_455 3.1729(11)
N2 Cs1 2_567 3.6620(12)
N3 N4 . 1.3418(16)
N3 Cs1 1_455 3.2621(11)
N3 Cs1 2_557 3.8482(12)
N4 Cs1 2_557 3.1189(11)
N5 O2 . 1.2122(16)
N5 O1 . 1.2151(16)
N6 O4 . 1.2146(15)
N6 O3 . 1.2155(15)
N7 O5 . 1.2128(15)
N7 O6 . 1.2163(15)
O1 Cs1 2_557 3.3106(11)
O2 Cs1 2_657 3.4201(11)
O3 Cs1 2_667 3.7433(11)
O4 Cs1 2_667 3.4233(10)
O5 Cs1 2_567 3.4969(11)
O6 Cs1 1_554 3.1585(11)
