#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:29:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179181 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/29/4312958.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_4312958
loop_
_publ_author_name
'Karl O. Christe'
'Michael Gerken'
'Ralf Haiges'
'Stefan Schneider'
'Thorsten Schroer'
'Irena Tsyba'
'Robert Bau'
_publ_section_title
;
 The (SO2)2N3- Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              416
_journal_page_last               419
_journal_paper_doi               10.1021/ic0259078
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Cs N3 O4 S2'
_chemical_formula_weight         303.06
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.166(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9447(18)
_cell_length_b                   10.454(2)
_cell_length_c                   8.1520(16)
_cell_measurement_reflns_used    3876
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.41
_cell_volume                     720.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4044
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    5.685
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.796
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.313
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.0075(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0234P)²+1.6202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                1557
_reflns_number_total             1571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0259078.cif
_cod_data_source_block           irina
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312958
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.20611(3) 0.07684(2) 0.89672(3) 0.01787(15) Uani 1 1 d . . .
S1 S 0.55072(13) 0.23324(10) 0.76310(15) 0.0172(2) Uani 1 1 d . . .
S2 S 0.72072(13) 0.50912(10) 1.06920(15) 0.0175(3) Uani 1 1 d . . .
O1 O 0.8352(4) 0.4630(3) 1.2259(4) 0.0236(7) Uani 1 1 d . . .
O2 O 0.7694(5) 0.6163(3) 0.9883(5) 0.0280(8) Uani 1 1 d . . .
O3 O 0.4375(4) 0.3355(3) 0.7554(5) 0.0254(7) Uani 1 1 d . . .
O4 O 0.5671(4) 0.1419(3) 0.9016(5) 0.0244(7) Uani 1 1 d . . .
N1 N 0.9574(5) 0.2165(4) 1.0774(6) 0.0260(9) Uani 1 1 d . . .
N2 N 0.8664(5) 0.2788(3) 0.9789(5) 0.0202(8) Uani 1 1 d . . .
N3 N 0.7672(5) 0.3467(4) 0.8786(6) 0.0251(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
S S 0.1246 0.1234 '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
O3 Cs1 O4 66.83(9) 4_566 3_657 ?
O3 Cs1 O1 136.62(9) 4_566 4_465 ?
O4 Cs1 O1 122.46(9) 3_657 4_465 ?
O3 Cs1 O2 129.47(9) 4_566 2_646 ?
O4 Cs1 O2 111.23(9) 3_657 2_646 ?
O1 Cs1 O2 89.16(9) 4_465 2_646 ?
O3 Cs1 O4 65.18(9) 4_566 . ?
O4 Cs1 O4 71.39(10) 3_657 . ?
O1 Cs1 O4 155.94(9) 4_465 . ?
O2 Cs1 O4 66.87(9) 2_646 . ?
O3 Cs1 O2 59.34(9) 4_566 3_667 ?
O4 Cs1 O2 125.64(9) 3_657 3_667 ?
O1 Cs1 O2 102.26(9) 4_465 3_667 ?
O2 Cs1 O2 97.52(7) 2_646 3_667 ?
O4 Cs1 O2 79.85(9) . 3_667 ?
O3 Cs1 N3 131.93(10) 4_566 2_646 ?
O4 Cs1 N3 69.64(10) 3_657 2_646 ?
O1 Cs1 N3 84.63(10) 4_465 2_646 ?
O2 Cs1 N3 53.21(9) 2_646 2_646 ?
O4 Cs1 N3 82.58(10) . 2_646 ?
O2 Cs1 N3 150.19(9) 3_667 2_646 ?
O3 Cs1 N1 78.07(10) 4_566 1_455 ?
O4 Cs1 N1 119.44(10) 3_657 1_455 ?
O1 Cs1 N1 60.31(10) 4_465 1_455 ?
O2 Cs1 N1 129.09(10) 2_646 1_455 ?
O4 Cs1 N1 133.67(9) . 1_455 ?
O2 Cs1 N1 56.80(9) 3_667 1_455 ?
N3 Cs1 N1 143.56(10) 2_646 1_455 ?
O3 Cs1 O1 59.61(8) 4_566 2_647 ?
O4 Cs1 O1 61.24(9) 3_657 2_647 ?
O1 Cs1 O1 86.74(9) 4_465 2_647 ?
O2 Cs1 O1 166.77(8) 2_646 2_647 ?
O4 Cs1 O1 117.10(8) . 2_647 ?
O2 Cs1 O1 95.64(8) 3_667 2_647 ?
N3 Cs1 O1 113.82(9) 2_646 2_647 ?
N1 Cs1 O1 58.57(9) 1_455 2_647 ?
O3 Cs1 N1 111.73(10) 4_566 3_657 ?
O4 Cs1 N1 62.13(10) 3_657 3_657 ?
O1 Cs1 N1 60.34(10) 4_465 3_657 ?
O2 Cs1 N1 109.79(10) 2_646 3_657 ?
O4 Cs1 N1 128.35(9) . 3_657 ?
O2 Cs1 N1 146.43(10) 3_667 3_657 ?
N3 Cs1 N1 61.68(10) 2_646 3_657 ?
N1 Cs1 N1 90.25(10) 1_455 3_657 ?
O1 Cs1 N1 57.41(10) 2_647 3_657 ?
O3 Cs1 N1 124.97(9) 4_566 4_465 ?
O4 Cs1 N1 165.77(10) 3_657 4_465 ?
O1 Cs1 N1 56.29(9) 4_465 4_465 ?
O2 Cs1 N1 55.80(10) 2_646 4_465 ?
O4 Cs1 N1 105.06(9) . 4_465 ?
O2 Cs1 N1 65.64(10) 3_667 4_465 ?
N3 Cs1 N1 96.38(10) 2_646 4_465 ?
N1 Cs1 N1 73.29(7) 1_455 4_465 ?
O1 Cs1 N1 130.03(9) 2_647 4_465 ?
N1 Cs1 N1 114.31(5) 3_657 4_465 ?
O3 Cs1 O3 79.36(6) 4_566 . ?
O4 Cs1 O3 110.71(8) 3_657 . ?
O1 Cs1 O3 123.64(8) 4_465 . ?
O2 Cs1 O3 53.17(8) 2_646 . ?
O4 Cs1 O3 39.39(8) . . ?
O2 Cs1 O3 53.75(8) 3_667 . ?
N3 Cs1 O3 98.15(9) 2_646 . ?
N1 Cs1 O3 109.06(8) 1_455 . ?
O1 Cs1 O3 138.37(8) 2_647 . ?
N1 Cs1 O3 159.71(9) 3_657 . ?
N1 Cs1 O3 67.53(9) 4_465 . ?
O4 S1 O3 114.1(2) . . ?
O4 S1 N3 99.93(18) . . ?
O3 S1 N3 97.11(18) . . ?
O4 S1 Cs1 53.12(14) . . ?
O3 S1 Cs1 73.84(15) . . ?
N3 S1 Cs1 139.68(12) . . ?
O4 S1 Cs1 139.23(14) . 4_565 ?
O3 S1 Cs1 42.10(14) . 4_565 ?
N3 S1 Cs1 113.69(11) . 4_565 ?
Cs1 S1 Cs1 86.11(3) . 4_565 ?
O1 S2 O2 115.9(2) . . ?
O1 S2 N3 96.48(17) . . ?
O2 S2 N3 96.32(18) . . ?
O1 S2 Cs1 126.60(14) . 2_656 ?
O2 S2 Cs1 43.95(15) . 2_656 ?
N3 S2 Cs1 54.40(10) . 2_656 ?
S2 O1 Cs1 140.57(19) . 4_666 ?
S2 O1 Cs1 115.27(17) . 2_657 ?
Cs1 O1 Cs1 93.26(9) 4_666 2_657 ?
S2 O2 Cs1 118.13(18) . 2_656 ?
S2 O2 Cs1 128.56(19) . 3_667 ?
Cs1 O2 Cs1 112.09(10) 2_656 3_667 ?
S1 O3 Cs1 119.59(18) . 4_565 ?
S1 O3 Cs1 84.55(15) . . ?
Cs1 O3 Cs1 103.49(9) 4_565 . ?
S1 O4 Cs1 140.40(19) . 3_657 ?
S1 O4 Cs1 106.22(17) . . ?
Cs1 O4 Cs1 108.61(10) 3_657 . ?
N2 N1 Cs1 111.1(3) . 1_655 ?
N2 N1 Cs1 109.5(3) . 3_657 ?
Cs1 N1 Cs1 89.75(10) 1_655 3_657 ?
N2 N1 Cs1 107.4(3) . 4_666 ?
Cs1 N1 Cs1 103.83(11) 1_655 4_666 ?
Cs1 N1 Cs1 132.52(14) 3_657 4_666 ?
N1 N2 N3 177.6(5) . . ?
N2 N3 S1 108.5(3) . . ?
N2 N3 S2 102.6(3) . . ?
S1 N3 S2 109.84(18) . . ?
N2 N3 Cs1 132.2(3) . 2_656 ?
S1 N3 Cs1 110.28(16) . 2_656 ?
S2 N3 Cs1 89.51(11) . 2_656 ?
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
Cs1 O3 3.114(3) 4_566 ?
Cs1 O4 3.139(3) 3_657 ?
Cs1 O1 3.176(3) 4_465 ?
Cs1 O2 3.243(4) 2_646 ?
Cs1 O4 3.287(3) . ?
Cs1 O2 3.329(3) 3_667 ?
Cs1 N3 3.352(4) 2_646 ?
Cs1 N1 3.377(4) 1_455 ?
Cs1 O1 3.430(3) 2_647 ?
Cs1 N1 3.434(4) 3_657 ?
Cs1 N1 3.548(4) 4_465 ?
Cs1 O3 3.807(4) . ?
S1 O4 1.449(4) . ?
S1 O3 1.460(3) . ?
S1 N3 2.201(5) . ?
S1 Cs1 4.0396(12) 4_565 ?
S2 O1 1.433(4) . ?
S2 O2 1.439(4) . ?
S2 N3 2.427(4) . ?
S2 Cs1 4.1216(14) 2_656 ?
O1 Cs1 3.176(3) 4_666 ?
O1 Cs1 3.430(3) 2_657 ?
O2 Cs1 3.243(4) 2_656 ?
O2 Cs1 3.329(3) 3_667 ?
O3 Cs1 3.114(3) 4_565 ?
O4 Cs1 3.139(3) 3_657 ?
N1 N2 1.141(6) . ?
N1 Cs1 3.377(4) 1_655 ?
N1 Cs1 3.434(4) 3_657 ?
N1 Cs1 3.548(4) 4_666 ?
N2 N3 1.219(6) . ?
N3 Cs1 3.352(4) 2_656 ?
