Methanesulfonyl Azide: Molecular Structure and Photolysis in Solid Noble Gas Matrices.
Deng, Guohai; Li, Dingqing; Wu, Zhuang; Li, Hongmin; Bernhardt, Eduard; Zeng, Xiaoqing; The journal of physical chemistry. A 120 (2016) 5590–5597; doi:10.1021/acs.jpca.6b05533

data_1554026
_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/[\s^2^(Fo^2^)+(0.0362P)^2^+0.0490P] where P=(Fo^2^+2Fc^2^)/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