Amphiphilic Guest Sorption of K2[Cr3O(OOCC2H5)6(H2O)3]2[α-SiW12O40] Ionic Crystal
Ryosuke Kawamoto; Sayaka Uchida; Noritaka Mizuno; Journal of the American Chemical Society 127 (2005) 10560–10567; doi:10.1021/ja042333s

data_4111830
_publ_contact_author_address
;
Department of Applied Chemistry,
School of Engineering,
The University of Tokyo,
7-3-1 Hongo, Bunkyo, Tokyo 113-8656
Japan
;
_publ_contact_author_email       tmizuno@mail.ecc.u-tokyo.ac.jp
_publ_contact_author_fax         81(3)58417220
_publ_contact_author_name        'Prof. Noritaka Mizuno'
_publ_contact_author_phone       81(3)58417272
_publ_section_title
;
 Amphiphilic Guest Sorption of K2[Cr3O(OOCC2H5)6(H2O)3]2[\a-SiW12O40]
 Ionic Crystal
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10560
_journal_page_last               10567
_journal_paper_doi               10.1021/ja042333s
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C36 Cr6 K2 O75 Si W12'
_chemical_formula_weight         4256.81
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 91.073(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.972(2)
_cell_length_b                   19.266(2)
_cell_length_c                   30.169(2)
_cell_measurement_reflns_used    7369
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     9281.9(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.5510
_diffrn_measured_fraction_theta_max 0.5510
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            23716
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    15.704
_exptl_absorpt_correction_T_max  0.043
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.058
_exptl_crystal_description       prism
_exptl_crystal_F_000             7632.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         8.53
_refine_diff_density_min         -7.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_number_parameters     329
_refine_ls_number_reflns         8501
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.0400
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                8501
_reflns_number_total             23704
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja042333ssi20050410_114506.cif
_cod_data_source_block           '__1a'
_cod_original_cell_volume        9281.6(15)
_cod_original_formula_sum        'C36 Cr6 K2 O75 Si W12 '
_cod_database_code               4111830