Recognition of Small Polar Molecules with an Ionic Crystal of α-Keggin-Type Polyoxometalate with a Macrocation
Uchida, Sayaka; Kawamoto, Ryosuke; Mizuno, Noritaka; Inorganic Chemistry 45 (2006) 5136–5144; doi:10.1021/ic060684x

data_4332685
_publ_section_title
;
 Recognition of Small Polar Molecules with an Ionic Crystal of
 \a-Keggin-Type Polyoxometalate with a Macrocation
;
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5136
_journal_page_last               5144
_journal_paper_doi               10.1021/ic060684x
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C6 Cr3 Na2 O70.5 P W12'
_chemical_formula_weight         3639.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                60.391(12)
_cell_angle_beta                 70.93(1)
_cell_angle_gamma                72.71(2)
_cell_formula_units_Z            2
_cell_length_a                   15.324(3)
_cell_length_b                   16.398(3)
_cell_length_c                   16.788(3)
_cell_measurement_reflns_used    9224
_cell_measurement_temperature    213.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3418.7(12)
_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 0.7924
_diffrn_measured_fraction_theta_max 0.7924
_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  0.045
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27350
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    20.731
_exptl_absorpt_correction_T_max  0.537
_exptl_absorpt_correction_T_min  0.146
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3194.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.35
_refine_diff_density_min         -4.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.922
_refine_ls_number_parameters     469
_refine_ls_number_reflns         3849
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0980
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                3849
_reflns_number_total             12425
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic060684xsup1.cif
_cod_data_source_block           '__1a'
_cod_original_cell_volume        3418.6(12)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C6 Cr3 Na2 O70.50 P W12 '
_cod_database_code               4332685