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_4112196
_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 O63.50 W12 '
_chemical_formula_sum            'C6 Co Cr3 Cs5 O63.5 W12'
_chemical_formula_weight         4173.68
_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
_cell_angle_beta                 89.644(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.642(3)
_cell_length_b                   19.337(5)
_cell_length_c                   24.341(6)
_cell_measurement_reflns_used    15044
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.6
_cell_volume                     5950(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9937
_diffrn_measured_fraction_theta_max 0.9937
_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  0.072
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            48518
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    27.050
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.659
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.46
_refine_diff_density_min         -7.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8861
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.001Fo^2^ + 1.000\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                8861
_reflns_number_total             13983
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja038063fsi20031119_020539.cif
_cod_data_source_block           '__1a'
_cod_original_cell_volume        5950.4(23)
_cod_original_formula_sum        'C6 Co Cr3 Cs5 O63.50 W12 '
_cod_database_code               4112196