#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/17/4321795.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_4321795
loop_
_publ_author_name
'John Reglinski'
'David R. Armstrong'
'Katherine Sealey'
'Mark D. Spicer'
_publ_section_title
;
 N-Nitrosohydroxylamine-N-sulfonate: A Redetermination of Its X-ray
 Crystal Structure and an Analysis of Its formation from NO and SO32-
 Using Ab Initio Molecular Orbital Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              733
_journal_page_last               737
_journal_paper_doi               10.1021/ic981173g
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'K2 N2 O5 S'
_chemical_formula_weight         218.27
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             'Fri Apr 18 05:56:13 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.951(1)
_cell_length_b                   8.072(1)
_cell_length_c                   7.075(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      54.3
_cell_measurement_theta_min      51.5
_cell_volume                     568.30(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.08663
_diffrn_orient_matrix_UB_12      0.03714
_diffrn_orient_matrix_UB_13      -0.05779
_diffrn_orient_matrix_UB_21      -0.04671
_diffrn_orient_matrix_UB_22      -0.01800
_diffrn_orient_matrix_UB_23      0.12346
_diffrn_orient_matrix_UB_31      0.02034
_diffrn_orient_matrix_UB_32      0.11682
_diffrn_orient_matrix_UB_33      0.03739
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            996
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        3.07
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.551
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             432.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       46.92588
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.543
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_obs          0.0299
_refine_ls_shift/esd_max         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.0380
_refine_ls_wR_factor_obs         0.0324
_reflns_number_observed          786
_reflns_number_total             996
_reflns_observed_criterion       1.00
_cod_data_source_file            ic981173g.cif
_cod_data_source_block           K2N2O5S
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        568.2(1)
_cod_original_sg_symbol_H-M      'P n m a '
_cod_original_formula_sum        'K2 N2 O5 S '
_cod_database_code               4321795
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2+x,1/2-y,1/2-z
'   -x,1/2+y,   -z'
'1/2-x,   -y,1/2+z'
'   -x,   -y,   -z'
1/2-x,1/2+y,1/2+z
'   +x,1/2-y,   +z'
'1/2+x,   +y,1/2-z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K(1) 0.0217(3) 0.0259(3) 0.0200(3) 0.0026(2) 0.0008(2) 0.0015(2)
S(1) 0.0147(3) 0.0149(3) 0.0133(4) 0.0000 -0.0001(3) 0.0000
O(1) 0.012(1) 0.039(2) 0.020(1) 0.0000 -0.0024(10) 0.0000
O(2) 0.0320(10) 0.0203(8) 0.0188(9) 0.0068(8) 0.0023(7) -0.0047(7)
O(3) 0.012(1) 0.038(2) 0.020(1) 0.0000 -0.0039(10) 0.0000
O(4) 0.027(1) 0.030(1) 0.012(1) 0.0000 0.001(1) 0.0000
N(1) 0.014(1) 0.018(1) 0.014(1) 0.0000 -0.0043(10) 0.0000
N(2) 0.017(1) 0.019(1) 0.015(1) 0.0000 0.001(1) 0.0000
loop_
_atom_site_label
_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_calc_flag
_atom_site_calc_attached_atom
K(1) 1.31024(6) 0.48826(7) -0.05380(8) 0.0226 Uij ? ?
S(1) 1.00272(9) 0.2500 0.1441(1) 0.0143 Uij ? ?
O(1) 1.1482(2) 0.2500 0.1550(4) 0.0236 Uij ? ?
O(2) 0.9407(2) 0.4000(2) 0.2114(3) 0.0237 Uij ? ?
O(3) 0.8378(3) 0.2500 -0.1396(4) 0.0234 Uij ? ?
O(4) 1.0271(3) 0.2500 -0.3889(4) 0.0225 Uij ? ?
N(1) 0.9667(3) 0.2500 -0.0975(4) 0.0150 Uij ? ?
N(2) 1.0649(3) 0.2500 -0.2142(4) 0.0172 Uij ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K 0 8 0.200 0.250 'International Tables'
S 0 4 0.125 0.123 'International Tables'
N 0 8 0.006 0.003 'International Tables'
O 0 20 0.011 0.006 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 0 0
0 -2 3
0 -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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) K(1) O(1) 153.61(5) ? ? ? yes
O(1) K(1) O(2) 69.79(7) ? ? ? yes
O(1) K(1) O(2) 85.60(6) ? ? ? yes
O(1) K(1) O(3) 89.64(6) ? ? ? yes
O(1) K(1) O(3) 87.76(5) ? ? ? yes
O(1) K(1) O(4) 92.56(5) ? ? ? yes
O(1) K(1) O(4) 125.79(7) ? ? ? yes
O(1) K(1) O(2) 134.79(6) ? ? ? yes
O(1) K(1) O(2) 68.31(6) ? ? ? yes
O(1) K(1) O(3) 86.57(5) ? ? ? yes
O(1) K(1) O(3) 83.15(6) ? ? ? yes
O(1) K(1) O(4) 105.58(6) ? ? ? yes
O(1) K(1) O(4) 71.64(6) ? ? ? yes
O(2) K(1) O(2) 143.65(6) ? ? ? yes
O(2) K(1) O(3) 115.27(6) ? ? ? yes
O(2) K(1) O(3) 90.71(6) ? ? ? yes
O(2) K(1) O(4) 67.37(6) ? ? ? yes
O(2) K(1) O(4) 65.49(6) ? ? ? yes
O(2) K(1) O(3) 90.00(6) ? ? ? yes
O(2) K(1) O(3) 61.11(6) ? ? ? yes
O(2) K(1) O(4) 142.53(6) ? ? ? yes
O(2) K(1) O(4) 114.25(6) ? ? ? yes
O(3) K(1) O(3) 151.10(6) ? ? ? yes
O(3) K(1) O(4) 52.54(7) ? ? ? yes
O(3) K(1) O(4) 136.63(7) ? ? ? yes
O(3) K(1) O(4) 156.33(7) ? ? ? yes
O(3) K(1) O(4) 64.29(7) ? ? ? yes
O(4) K(1) O(4) 97.07(3) ? ? ? yes
O(1) S(1) O(2) 114.24(10) ? ? ? yes
O(1) S(1) O(2) 114.24(10) ? ? ? yes
O(1) S(1) N(1) 104.9(2) ? ? ? yes
O(2) S(1) O(2) 114.5(2) ? ? ? yes
O(2) S(1) N(1) 103.63(9) ? ? ? yes
O(2) S(1) N(1) 103.63(9) ? ? ? yes
K(1) O(1) K(1) 82.67(7) ? ? ? yes
K(1) O(1) K(1) 137.92(9) ? ? ? yes
K(1) O(1) K(1) 78.80(3) ? ? ? yes
K(1) O(1) S(1) 121.73(10) ? ? ? yes
K(1) O(1) K(1) 78.80(3) ? ? ? yes
K(1) O(1) K(1) 137.92(9) ? ? ? yes
K(1) O(1) S(1) 121.73(10) ? ? ? yes
K(1) O(1) K(1) 90.31(8) ? ? ? yes
K(1) O(1) S(1) 100.09(10) ? ? ? yes
K(1) O(1) S(1) 100.09(10) ? ? ? yes
K(1) O(2) K(1) 81.68(5) ? ? ? yes
K(1) O(2) S(1) 133.5(1) ? ? ? yes
K(1) O(2) S(1) 120.5(1) ? ? ? yes
K(1) O(3) K(1) 82.67(7) ? ? ? yes
K(1) O(3) K(1) 79.84(3) ? ? ? yes
K(1) O(3) K(1) 141.31(9) ? ? ? yes
K(1) O(3) N(1) 105.1(1) ? ? ? yes
K(1) O(3) K(1) 141.31(9) ? ? ? yes
K(1) O(3) K(1) 79.84(3) ? ? ? yes
K(1) O(3) N(1) 105.1(1) ? ? ? yes
K(1) O(3) K(1) 92.85(8) ? ? ? yes
K(1) O(3) N(1) 112.7(1) ? ? ? yes
K(1) O(3) N(1) 112.7(1) ? ? ? yes
K(1) O(4) K(1) 82.42(8) ? ? ? yes
K(1) O(4) K(1) 82.93(3) ? ? ? yes
K(1) O(4) K(1) 146.61(10) ? ? ? yes
K(1) O(4) N(2) 110.4(1) ? ? ? yes
K(1) O(4) K(1) 146.61(10) ? ? ? yes
K(1) O(4) K(1) 82.93(3) ? ? ? yes
K(1) O(4) N(2) 110.4(1) ? ? ? yes
K(1) O(4) K(1) 93.28(8) ? ? ? yes
K(1) O(4) N(2) 102.8(1) ? ? ? yes
K(1) O(4) N(2) 102.8(1) ? ? ? yes
S(1) N(1) O(3) 114.9(2) ? ? ? yes
S(1) N(1) N(2) 118.4(2) ? ? ? yes
O(3) N(1) N(2) 126.7(3) ? ? ? yes
O(4) N(2) N(1) 113.3(3) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K(1) O(1) 2.912(2) ? ? yes
K(1) O(1') 2.980(2) ? ? yes
K(1) O(2) 2.839(2) ? ? yes
K(1) O(2') 2.879(2) ? ? yes
K(1) O(3') 2.912(2) ? ? yes
K(1) O(3'') 2.916(2) ? ? yes
K(1) O(4') 2.919(2) ? ? yes
K(1) O(4'') 2.906(2) ? ? yes
S(1) O(1) 1.450(3) ? ? yes
S(1) O(2) 1.440(2) ? ? yes
S(1) O(2') 1.440(2) ? ? yes
S(1) N(1) 1.746(3) ? ? yes
O(3) N(1) 1.318(4) ? ? yes
O(4) N(2) 1.292(4) ? ? yes
N(1) N(2) 1.279(4) ? ? yes
