Pressure-induced hydrogen localization coupled to a semiconductor‒insulator transition in a hydrogen-bonded molecular conductor
Ueda, Akira; Kishimoto, Kouki; Isono, Takayuki; Yamada, Shota; Kamo, Hiromichi; Kobayashi, Kensuke; Kumai, Reiji; Murakami, Youichi; Gouchi, Jun; Uwatoko, Yoshiya; Nishio, Yutaka; Mori, Hatsumi; RSC Advances 9 (2019) 18353–; doi:10.1039/C9RA02833A

data_7232887
_publ_section_title
;
 Pressure-induced hydrogen localization coupled to a
 semiconductor--insulator transition in a hydrogen-bonded molecular
 conductor
;
_journal_issue                   32
_journal_name_full               'RSC Advances'
_journal_page_first              18353
_journal_paper_doi               10.1039/C9RA02833A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C24 H15 O4 S12'
_chemical_formula_sum            'C24 H15 O4 S12'
_chemical_formula_weight         752.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_audit_update_record
;
2019-05-20 deposited with the CCDC.    2019-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.55(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   29.44(4)
_cell_length_b                   8.383(12)
_cell_length_c                   11.176(17)
_cell_measurement_reflns_used    2941
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.06
_cell_volume                     2702(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10179
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         3.056
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1532.00
_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0510P)^2^+1.2718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1868
_reflns_number_total             3075
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9ra02833a2.cif
_cod_data_source_block           H-TTF_150K
_cod_original_cell_volume        2703(7)
_cod_database_code               7232887
_shelx_res_checksum              64919