Diaryldichalcogenide radical cations
Mallow, Ole; Khanfar, Monther A.; Malischewski, Moritz; Finke, Pamela; Hesse, Malte; Lork, Enno; Augenstein, Timo; Breher, Frank; Harmer, Jeffrey R.; Vasilieva, Nadezhda V.; Zibarev, Andrey; Bogomyakov, Artem S.; Seppelt, Konrad; Beckmann, Jens; Chem. Sci. 6 (2015) 497–; doi:10.1039/C4SC02964J

data_1518081
_publ_section_title
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 Diaryldichalcogenide radical cations
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              497
_journal_paper_doi               10.1039/C4SC02964J
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C48 H50 S2, F6 Sb'
_chemical_formula_sum            'C48 H50 F6 S2 Sb'
_chemical_formula_weight         926.75
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-07-29
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.97(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.170(3)
_cell_length_b                   15.837(3)
_cell_length_c                   17.339(4)
_cell_measurement_temperature    173
_cell_volume                     4434.3(16)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.790
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.2634
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.790
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            141590
_diffrn_reflns_point_group_measured_fraction_full 0.790
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.249
_diffrn_reflns_theta_min         2.115
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G.M. Sheldrick'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+9.8942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3793
_reflns_number_total             6341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc02964j2.cif
_cod_data_source_block           17a
_cod_depositor_comments
'Adding full bibliography for 1518079--1518084.cif.'
_cod_original_cell_volume        4434.3(15)
_cod_database_code               1518081
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C22(H22), C23(H23), C24(H24), C32(H32),
 C34(H34), C42(H42), C44(H44), C52(H52), C54(H54), C62(H62), C64(H64)
2.b Idealised Me refined as rotating group:
 C36(H36a,H36b,H36c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C46(H46a,H46b,
 H46c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c), C56(H56a,H56b,H56c), C57(H57a,
 H57b,H57c), C58(H58a,H58b,H58c), C66(H66a,H66b,H66c), C67(H67a,H67b,H67c),
 C68(H68a,H68b,H68c)
;