#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:17:34 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/40/1554026.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_1554026
loop_
_publ_author_name
'Deng, Guohai'
'Li, Dingqing'
'Wu, Zhuang'
'Li, Hongmin'
'Bernhardt, Eduard'
'Zeng, Xiaoqing'
_publ_section_title
;
 Methanesulfonyl Azide: Molecular Structure and Photolysis in Solid Noble
 Gas Matrices.
;
_journal_issue                   28
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              5590
_journal_page_last               5597
_journal_paper_doi               10.1021/acs.jpca.6b05533
_journal_volume                  120
_journal_year                    2016
_chemical_formula_sum            'C H3 N3 O2 S'
_chemical_formula_weight         121.12
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.216(4)
_cell_angle_beta                 70.897(4)
_cell_angle_gamma                88.601(4)
_cell_formula_units_Z            2
_cell_length_a                   5.6240(3)
_cell_length_b                   5.9498(3)
_cell_length_c                   7.6329(3)
_cell_measurement_temperature    120(2)
_cell_volume                     229.00(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.907
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4505
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         32.84
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             124
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0256
_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)+(0.0362P)²+0.0490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                1426
_reflns_number_total             1541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp6b05533_si_002.cif
_cod_data_source_block           exp_2121
_cod_original_cell_volume        229.000(19)
_cod_database_code               1554026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
S S 0.14344(5) 0.37089(4) 0.76158(4) 0.01872(9) Uani 1 1 d
C C 0.2200(2) 0.1709(2) 0.62828(17) 0.0238(2) Uani 1 1 d
H0A H 0.101(3) 0.179(3) 0.569(2) 0.032(2) Uiso 1 1 d
H0B H 0.208(3) 0.023(3) 0.712(2) 0.032(2) Uiso 1 1 d
H0C H 0.381(3) 0.219(3) 0.538(2) 0.032(2) Uiso 1 1 d
O1 O 0.16020(18) 0.60519(14) 0.63132(13) 0.02862(19) Uani 1 1 d
O2 O -0.08054(15) 0.28156(15) 0.92775(11) 0.02402(17) Uani 1 1 d
N1 N 0.39426(18) 0.37435(18) 0.83745(14) 0.0247(2) Uani 1 1 d
N2 N 0.35532(17) 0.24621(16) 1.00959(14) 0.02101(18) Uani 1 1 d
N3 N 0.3420(2) 0.1401(2) 1.16170(15) 0.0296(2) 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
S 0.01707(13) 0.01781(14) 0.02112(13) -0.00606(9) -0.00619(9) 0.00047(9)
C 0.0264(5) 0.0221(5) 0.0230(5) -0.0089(4) -0.0066(4) 0.0001(4)
O1 0.0337(5) 0.0186(4) 0.0321(4) -0.0039(3) -0.0130(4) 0.0024(3)
O2 0.0163(3) 0.0303(4) 0.0247(4) -0.0098(3) -0.0047(3) -0.0008(3)
N1 0.0189(4) 0.0278(5) 0.0265(4) -0.0069(4) -0.0078(4) -0.0028(3)
N2 0.0165(4) 0.0227(4) 0.0286(4) -0.0134(4) -0.0088(3) 0.0010(3)
N3 0.0266(5) 0.0359(6) 0.0297(5) -0.0115(4) -0.0128(4) 0.0005(4)
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 S O2 119.72(5)
O1 S N1 103.55(5)
O2 S N1 109.54(5)
O1 S C 109.58(6)
O2 S C 110.23(5)
N1 S C 102.70(5)
S C H0A 106.1(10)
S C H0B 108.8(10)
H0A C H0B 108.9(14)
S C H0C 107.7(10)
H0A C H0C 111.9(13)
H0B C H0C 113.1(14)
N2 N1 S 113.61(7)
N3 N2 N1 173.47(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S O1 1.4280(8)
S O2 1.4329(8)
S N1 1.6938(10)
S C 1.7505(11)
C H0A 0.916(17)
C H0B 0.906(16)
C H0C 0.926(17)
N1 N2 1.2504(13)
N2 N3 1.1180(14)
