Highly Proton-Conducting Mixed Proton-Transferred [(H2PO4–)(H3PO4)]∞ Networks Supported by 2,2′-Diaminobithiazolium in Crystals
Yuan, Guohao; Takeda, Takashi; Hoshino, Norihisa; Akutagawa, Tomoyuki; The Journal of Physical Chemistry C  (2020) –; doi:10.1021/acs.jpcc.9b10130

data_1556987
_publ_section_title
;
 Highly Proton-Conducting Mixed Proton-Transferred
 [(H2PO4--)(H3PO4)]\\infty Networks Supported by
 2,2&#x2032;-Diaminobithiazolium in Crystals
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.9b10130
_journal_year                    2020
_chemical_formula_moiety         'C3 H6 N2 O4 P S'
_chemical_formula_sum            'C3 H6 N2 O4 P S'
_chemical_formula_weight         197.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                63.995(3)
_cell_angle_beta                 84.123(3)
_cell_angle_gamma                83.101(3)
_cell_formula_units_Z            2
_cell_length_a                   5.40917(18)
_cell_length_b                   7.8050(3)
_cell_length_c                   8.8560(4)
_cell_measurement_reflns_used    1792
_cell_measurement_temperature    150
_cell_measurement_theta_max      67.83
_cell_measurement_theta_min      5.57
_cell_volume                     333.08(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3793
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        68.130
_diffrn_reflns_theta_max         68.130
_diffrn_reflns_theta_min         5.567
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.420
_exptl_absorpt_correction_T_max  0.526
_exptl_absorpt_correction_T_min  0.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             202.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0781P)^2^+0.2613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                1074
_reflns_number_total             1196
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp9b10130_si_005.cif
_cod_data_source_block           2018070302
_cod_database_code               1556987