Zeotype Ionic Crystal of Cs5[Cr3O(OOCH)6(H2O)3][α-CoW12O40].7.5H2O with Shape-Selective Adsorption of Water
Sayaka Uchida; Noritaka Mizuno; Journal of the American Chemical Society 126 (2004) 1602–1603; doi:10.1021/ja038063f

data_4112195
_publ_section_title
;
 Zeotype Ionic Crystal of Cs5[Cr3O(OOCH)6(H2O)3][\a-CoW12O40].7.5H2O with
 Shape-Selective Adsorption of Water
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1602
_journal_page_last               1603
_journal_paper_doi               10.1021/ja038063f
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C6 Co Cr3 Cs5 O58 W12 '
_chemical_formula_sum            'C6 Co Cr3 Cs5 O58 W12'
_chemical_formula_weight         4085.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 92.332(2)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   12.3267(11)
_cell_length_b                   18.641(2)
_cell_length_c                   24.487(3)
_cell_measurement_reflns_used    11272
_cell_measurement_temperature    303.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5622.0(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.7211
_diffrn_measured_fraction_theta_max 0.7211
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.100
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35028
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    28.618
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.827
_exptl_crystal_description       prism
_exptl_crystal_F_000             7048.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.91
_refine_diff_density_min         -5.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   7.955
_refine_ls_number_parameters     421
_refine_ls_number_reflns         3578
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.0540
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                3578
_reflns_number_total             9573
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja038063fsi20031119_015559.cif
_cod_data_source_block           '__1b'
_cod_original_formula_sum        'C6 Co Cr3 Cs5 O58 W12 '
_cod_database_code               4112195