Rational Designs for Highly Proton-Conductive Metal-Organic Frameworks
Masaaki Sadakiyo; Teppei Yamada; Hiroshi Kitagawa; Journal of the American Chemical Society 131 (2009) 9906–9907; doi:10.1021/ja9040016

data_4104729
_publ_section_title
;
 Rational Designs for Highly Proton-Conductive Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9906
_journal_page_last               9907
_journal_paper_doi               10.1021/ja9040016
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C12 H24 N2 O19 Zn2 '
_chemical_formula_sum            'C12 H24 N2 O19 Zn2'
_chemical_formula_weight         631.08
_chemical_name_common            (NH4)2(adp)[Zn2(ox)3](H2O)3
_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'
_audit_creation_method           'by CrystalStructure 3.8.0'
_cell_angle_alpha                62.025(6)
_cell_angle_beta                 82.335(7)
_cell_angle_gamma                72.873(7)
_cell_formula_units_Z            1
_cell_length_a                   7.98580(10)
_cell_length_b                   9.1574(2)
_cell_length_c                   9.4523
_cell_measurement_reflns_used    1735
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     583.39(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4330
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       block
_exptl_crystal_F_000             322.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.29
_refine_diff_density_min         -1.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2497
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1138P)^2^+0.0638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                2315
_reflns_number_total             2497
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja9040016_si_002.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C12 H24 N2 O19 Zn2 '
_cod_database_code               4104729