Promotion of Low-Humidity Proton Conduction by Controlling Hydrophilicity in Layered Metal-Organic Frameworks
Masaaki Sadakiyo; Hisashi Ōkawa; Akihito Shigematsu; Masaaki Ohba; Teppei Yamada; Hiroshi Kitagawa; Journal of the American Chemical Society 134 (2012) 5472–5475; doi:10.1021/ja300122r

data_4117736
_publ_section_title
;
 Promotion of Low-Humidity Proton Conduction by Controlling Hydrophilicity
 in Layered Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5472
_journal_page_last               5475
_journal_paper_doi               10.1021/ja300122r
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C20 H30 Cr Mn N O14 '
_chemical_formula_sum            'C20 H30 Cr Mn N O14'
_chemical_formula_weight         615.39
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_creation_date             2009-07-16
_audit_creation_method           'by CrystalStructure 3.8.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   9.3928(13)
_cell_length_b                   9.3928(13)
_cell_length_c                   51.0080(13)
_cell_measurement_reflns_used    2449
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.40
_cell_volume                     3897.3(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD-detector'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode with a mirror focusing unit'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            4750
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_correction_T_min  0.7331
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       prism
_exptl_crystal_F_000             1908.00
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  623 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.11(7)
_refine_ls_extinction_coef       0.00018(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1261
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0591P)^2^+20.8923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                1186
_reflns_number_total             1261
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja300122r_si_002.cif
_cod_data_source_block           '_[N(Bu)3(etac)][MnCr(ox)3]'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'C20 H30 Cr Mn N O14 '
_cod_database_code               4117736