Structural, Magnetic, and Optical Studies of the Polymorphic 9'-Anthracenyl Dithiadiazolyl Radical.
Beldjoudi, Yassine; Arauzo, Ana; Campo, Javier; Gavey, Emma L.; Pilkington, Melanie; Nascimento, Mitchell A.; Rawson, Jeremy M.; Journal of the American Chemical Society 141 (2019) 6875–6889; doi:10.1021/jacs.8b11528

data_4128122
_publ_section_title
;
 Structural, Magnetic, and Optical Studies of the Polymorphic
 9'-Anthracenyl Dithiadiazolyl Radical.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6875
_journal_page_last               6889
_journal_paper_doi               10.1021/jacs.8b11528
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C14 H9,C N2 S2'
_chemical_formula_sum            'C15 H9 N2 S2'
_chemical_formula_weight         281.36
_chemical_name_common            9-anthracenyl-1,2,3,5-dithiadiazolyl
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_atom_sites_solution_hydrogens   geom
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2018-10-12 # Formatted by publCIF

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_cell_length_c                   25.118(6)
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_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.83
_cell_volume                     4060.9(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_measurement_method       'phi and omega scans'
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_exptl_crystal_description       Plate
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_exptl_crystal_size_mid          0.180
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
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_refine_ls_abs_structure_Flack   0.5(4)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1719
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.730
_refine_ls_shift/su_mean         0.085
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+13.5613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1999
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                4319
_reflns_number_total             8203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b11528_si_004.cif
_cod_data_source_block           YB180_360K3_a
_cod_database_code               4128122
_publcif_datablock.id            {6ec98507-c97c-4906-98cb-cf4ee340e57b}
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.974
_exptl_absorpt_special_details
;
SADABS 2012/1 Bruker AXS, Madison WI, USA.
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_shelx_res_checksum              42400
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