Inclusion of Thiazyl Radicals in Porous Crystalline Materials
Storm V. Potts; Leonard J. Barbour; Delia A. Haynes; Jeremy M. Rawson; Gareth O. Lloyd; Journal of the American Chemical Society 133 (2011) 12948–12951; doi:10.1021/ja204548d

data_4106604
_publ_section_title
;
 Inclusion of Thiazyl Radicals in Porous Crystalline Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12948
_journal_page_last               12951
_journal_paper_doi               10.1021/ja204548d
_journal_volume                  133
_journal_year                    2011
_chemical_formula_iupac          '(C8 H5 Al1 O5 ), (C6 H4 N1 S2)'
_chemical_formula_moiety         'C8 H5 Al1 O5, C6 H4 N1 S2'
_chemical_formula_structural     '(C8 H5 Al1 O5), (C6 H4 N1 S2)'
_chemical_formula_sum            'C14 H9 Al N O5 S2'
_chemical_formula_weight         362.25
_chemical_name_common            MIL53(Al).BDTA
_chemical_name_systematic        ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.6993(41)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.89110(69)
_cell_length_b                   15.95423(97)
_cell_length_c                   6.60176(22)
_cell_measurement_temperature    295
_cell_volume                     1462.45(12)
_computing_cell_refinement       'DICVOL 06 (Louer et al)'
_computing_data_collection       'X'Pert Data Collector (Panalytical)'
_computing_structure_refinement  'Topas Academic (Coelho 2007)'
_computing_structure_solution    'DASH (David et al 2008)'
_diffrn_ambient_temperature      295
_diffrn_detector                 X'Celerator
_diffrn_measurement_device_type  'Panalytical X'pert Powder'
_diffrn_radiation_monochromator  none
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    1.6454
_exptl_crystal_F_000             740
_pd_char_colour                  'Dark Brown'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        60
_pd_meas_2theta_range_min        7.5
_pd_meas_number_of_points        26250
_pd_meas_scan_method             cont
_pd_prep_temperature             295
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr
; I~corr~ = I~obs~/[1 + (\t^2^-1)sin^2^\f]^1/2^, 
   axis (-3 3 0), \t = 0.8662(7),
   (Pecharskii et al., 1987)
;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.06965
_pd_proc_ls_prof_wR_expected     0.02110
_pd_proc_ls_prof_wR_factor       0.09688
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              14
_pd_spec_size_equat              10
_pd_spec_size_thick              0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.591
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.05234
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja204548d_si_002.cif
_cod_data_source_block           MIL53(Al).BDTA
_cod_original_formula_sum        'C14 H9 Al1 N1 O5 S2'
_cod_database_code               4106604