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_4511223
_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 N Mo12 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                   21.8123(12)
_cell_length_b                   21.8123(12)
_cell_length_c                   34.6801(19)
_cell_measurement_reflns_used    31639
_cell_measurement_temperature    163.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     16500.0(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.065
_diffrn_reflns_limit_h_max       28
_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            69597
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    3.184
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             11640.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.77
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4344 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_number_parameters     455
_refine_ls_number_reflns         9350
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          1.0300
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0885P)^2^+31.2617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                5771
_reflns_number_total             9350
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg060951%2B%2B-file004.cif
_cod_data_source_block           '_TA'
_cod_original_formula_sum        'C38 H72 Cs3 N Mo12 O58 P '
_cod_database_code               4511223