Proton Conduction in Alkali Metal Ion-Exchanged Porous Ionic Crystals
Uchida, Sayaka; Hosono, Reina; Eguchi, Ryo; Kawahara, Ryosuke; Osuga, Ryota; Kondo, Junko Nomura; Hibino, Mitsuhiro; Mizuno, Noritaka; Phys. Chem. Chem. Phys.  (2017) –; doi:10.1039/C7CP04619G

data_7229078
_publ_section_title
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 Proton Conduction in Alkali Metal Ion-Exchanged Porous Ionic Crystals
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_journal_name_full               'Phys. Chem. Chem. Phys.'
_journal_paper_doi               10.1039/C7CP04619G
_journal_year                    2017
_chemical_formula_moiety         'C54 H66 Cr6 N6 Na4 O68.5 Si W12'
_chemical_formula_sum            'C54 H66 Cr6 N6 Na4 O68.5 Si W12'
_chemical_formula_weight         4533.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-02-28
_audit_creation_method           'by CrystalStructure 4.2'
_audit_update_record
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2017-06-30 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                76.600(8)
_cell_angle_beta                 73.782(8)
_cell_angle_gamma                73.784(8)
_cell_formula_units_Z            2
_cell_length_a                   13.535(3)
_cell_length_b                   20.577(5)
_cell_length_c                   20.603(5)
_cell_measurement_reflns_used    15048
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.18
_cell_volume                     5217(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  SHELXL-2014/8
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36191
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.381
_diffrn_reflns_theta_min         2.176
_exptl_absorpt_coefficient_mu    13.912
_exptl_absorpt_correction_T_max  0.015
_exptl_absorpt_correction_T_min  0.006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.886
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4140.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_refine_diff_density_max         3.32
_refine_diff_density_min         -2.97
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     856
_refine_ls_number_reflns         18655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0687P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1946
_reflns_number_gt                10690
_reflns_number_total             18655
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7cp04619g2.cif
_cod_data_source_block           'global_CCDC1'
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
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_cod_database_code               7229078
_shelx_res_checksum              96687