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_4122395
_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'
_chemical_formula_sum            'C24 H15 O4 S12'
_chemical_formula_weight         752.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                78.892(5)
_cell_angle_beta                 77.533(11)
_cell_angle_gamma                89.288(6)
_cell_formula_units_Z            2
_cell_length_a                   8.3968(7)
_cell_length_b                   11.0492(5)
_cell_length_c                   15.0735(5)
_cell_measurement_reflns_used    3570
_cell_measurement_temperature    50
_cell_measurement_theta_max      45.59
_cell_measurement_theta_min      1.99
_cell_volume                     1339.31(15)
_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      50
_diffrn_measured_fraction_theta_full 0.610
_diffrn_measured_fraction_theta_max 0.610
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6925
_diffrn_reflns_theta_full        45.56
_diffrn_reflns_theta_max         45.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             766.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     421
_refine_ls_number_reflns         4975
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                4334
_reflns_number_total             4975
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja507132m_si_002.cif
_cod_data_source_block           proc1
_cod_depositor_comments
'Adding full bibliography for 4122395--4122396.cif.'
_cod_database_code               4122395