Hydrogen-Bond-Dynamics-Based Switching of Conductivity and Magnetism: A Phase Transition Caused by Deuterium and Electron Transfer in a Hydrogen-Bonded Purely Organic Conductor Crystal.
Ueda, Akira; Yamada, Shota; Isono, Takayuki; Kamo, Hiromichi; Nakao, Akiko; Kumai, Reiji; Nakao, Hironori; Murakami, Youichi; Yamamoto, Kaoru; Nishio, Yutaka; Mori, Hatsumi; Journal of the American Chemical Society 136 (2014) 12184–; doi:10.1021/ja507132m

data_4122396
_publ_section_title
;
 Hydrogen-Bond-Dynamics-Based Switching of Conductivity and Magnetism: A
 Phase Transition Caused by Deuterium and Electron Transfer in a
 Hydrogen-Bonded Purely Organic Conductor Crystal.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12184
_journal_paper_doi               10.1021/ja507132m
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C24 H15 O4 S12'
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.8328(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   29.3102(5)
_cell_length_b                   8.4609(5)
_cell_length_c                   11.2404(7)
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_cell_measurement_theta_max      45.60
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_cell_volume                     2737.8(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      270
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.823
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.070
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_refine_ls_structure_factor_coef Fsqd
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'w = 1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
'Adding full bibliography for 4122395--4122396.cif.'
_cod_original_cell_volume        2737.8(3)
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