A Solid-State Supramolecular Rotator Assembled from a Cs-crown Ether Polyoxometalate Hybrid: (Cs+)3([18]crown-6)3(H+)2[PMo12O40]
Akutagawa, Tomoyuki; Endo, Daigoro; Kudo, Fumito; Noro, Shin-ichiro; Takeda, Sadamu; Cronin, Leroy; Nakamura, Takayoshi; Crystal Growth & Design 8 (2008) 812–; doi:10.1021/cg060951+

data_4511222
_publ_section_title
;
 A Solid-State Supramolecular Rotator Assembled from a Cs-crown Ether
 Polyoxometalate Hybrid: (Cs+)3([18]crown-6)3(H+)2[PMo12O40]
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              812
_journal_paper_doi               10.1021/cg060951+
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C38 H72 Cs3 Mo12 N O58 P '
_chemical_formula_sum            'C38 H72 Cs3 Mo12 N O58 P'
_chemical_formula_weight         3051.93
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   21.92(4)
_cell_length_b                   21.92(4)
_cell_length_c                   34.55(7)
_cell_measurement_reflns_used    52591
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     16601(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2002
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            83398
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.163
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             11640.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.50
_refine_diff_density_min         -1.33
_refine_ls_extinction_coef       99(15)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5210
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.3220
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    19326.7000    26980.9000    8402.1700
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                2647
_reflns_number_total             9480
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg060951%2B%2B-file003.cif
_cod_data_source_block           '_TAb'
_cod_original_cell_volume        16609(55)
_cod_original_formula_sum        'C38 H72 Cs3 Mo12 N O58 P '
_cod_database_code               4511222