Anomalous Dielectric Behavior and Thermal Motion of Water Molecules Confined in Channels of Porous Coordination Polymer Crystals
Biao Zhou; Akiko Kobayashi; Heng-Bo Cui; La-Sheng Long; Hiroki Fujimori; Hayao Kobayashi; Journal of the American Chemical Society 133 (2011) 5736–5739; doi:10.1021/ja200978u

data_4105983
_publ_section_title
;
 Anomalous Dielectric Behavior and Thermal Motion of Water Molecules
 Confined in Channels of Porous Coordination Polymer Crystals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5736
_journal_page_last               5739
_journal_paper_doi               10.1021/ja200978u
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C24 H48 Cu3 La2 N6 O33 '
_chemical_formula_sum            'C24 H48 Cu3 La2 N6 O33'
_chemical_formula_weight         1417.11
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            2
_cell_length_a                   13.4946(18)
_cell_length_b                   13.4946(18)
_cell_length_c                   14.912(2)
_cell_measurement_reflns_used    7278
_cell_measurement_temperature    273.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2351.7(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2002
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.044
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36183
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    3.210
_exptl_absorpt_correction_T_max  0.526
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_description       block
_exptl_crystal_F_000             1398.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.76
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1797
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0836P)^2^+4.7943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                1534
_reflns_number_total             1797
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja200978u_si_002.cif
_cod_data_source_block           '__20100807-Cu-La--000C-1'
_cod_original_cell_volume        2351.8(6)
_cod_original_formula_sum        'C24 H48 Cu3 La2 N6 O33 '
_cod_database_code               4105983