A Well-Resolved Ice-like (H2O)8 Cluster in an Organic Supramolecular Complex
Jerry L. Atwood; Leonard J. Barbour; Timothy J. Ness; Colin L. Raston; Paul L. Raston; Journal of the American Chemical Society 123 (2001) 7192–7193; doi:10.1021/ja015757k

data_4115621
_publ_section_title
;
 A Well-Resolved Ice-like (H2O)8 Cluster in an Organic Supramolecular
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7192
_journal_page_last               7193
_journal_paper_doi               10.1021/ja015757k
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C38 H60 O16'
_chemical_formula_weight         772.86
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2553(7)
_cell_length_b                   16.2553(7)
_cell_length_c                   15.0336(10)
_cell_measurement_temperature    173(2)
_cell_volume                     3972.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        27.12
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_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_correction_T_min  0.9610
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.40
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_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2363
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_refine_ls_R_factor_all          0.0840
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               4115621