A commonly used spin label: <i>S</i>-(2,2,5,5-tetramethyl-1-oxyl-Δ^3^-pyrrolin-3-ylmethyl) methanethiosulfonate
Zielke, Vitali; Eickmeier, Henning; Hideg, Kalman; Reuter, Hans; Steinhoff, Heinz-Jürgen; Acta Crystallographica Section C 64 (2008) o586–o589; doi:10.1107/S0108270108032113

data_2016838
_publ_section_title
;
 A commonly used spin label:
 <i>S</i>-(2,2,5,5-tetramethyl-1-oxyl-\D^3^-pyrrolin-3-ylmethyl)
 methanethiosulfonate
;
_journal_coeditor_code           LN3113
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o586
_journal_page_last               o589
_journal_paper_doi               10.1107/S0108270108032113
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H18 N O3 S2'
_chemical_formula_moiety         'C10 H18 N O3 S2'
_chemical_formula_sum            'C10 H18 N O3 S2'
_chemical_formula_weight         264.37
_chemical_name_systematic
;
<i>S</i>-(2,2,5,5-tetramethyl-1-oxyl-\D^3^-pyrrolin-3-ylmethyl)
methanethiosulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                88.411(2)
_cell_angle_beta                 88.550(2)
_cell_angle_gamma                83.009(2)
_cell_formula_units_Z            4
_cell_length_a                   5.7386(3)
_cell_length_b                   15.0677(6)
_cell_length_c                   15.4981(7)
_cell_measurement_reflns_used    9416
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.58
_cell_measurement_theta_min      2.63
_cell_volume                     1329.28(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEXII with CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            85640
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.9091
_exptl_absorpt_correction_T_min  0.8835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         7469
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.7326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                6384
_reflns_number_total             7469
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3113.cif
_cod_data_source_block           I
_cod_database_code               2016838
_cod_database_fobs_code          2016838