Proton conductivity control by ion substitution in a highly proton-conductive metal-organic framework.
Sadakiyo, Masaaki; Yamada, Teppei; Kitagawa, Hiroshi; Journal of the American Chemical Society 136 (2014) 13166–13169; doi:10.1021/ja507634v

data_4122628
_publ_section_title
;
 Proton conductivity control by ion substitution in a highly
 proton-conductive metal-organic framework.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13166
_journal_page_last               13169
_journal_paper_doi               10.1021/ja507634v
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C12 H16 K2 O19 Zn2'
_chemical_formula_weight         673.19
_chemical_name_common            K2{HOOC(CH2)4COOH}[Zn2(C2O4)3](H2O)3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                61.6440(10)
_cell_angle_beta                 72.4620(10)
_cell_angle_gamma                82.7940(10)
_cell_formula_units_Z            1
_cell_length_a                   7.9038(6)
_cell_length_b                   9.2715(7)
_cell_length_c                   9.2904(7)
_cell_measurement_temperature    113(2)
_cell_volume                     571.14(8)
_computing_molecular_graphics    'yadokari-XG (K. Wakita, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (M. C. Burla, et.al. 2002)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode with a mirror focusing unit'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6677
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_T_max  0.7006
_exptl_absorpt_correction_T_min  0.5146
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.7101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                2653
_reflns_number_total             2709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja507634v_si_002.cif
_cod_data_source_block           ZnKADP_3H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 4122628.cif.
;
_cod_original_cell_volume        571.14(7)
_cod_database_code               4122628