A bioinspired approach for controlling accessibility in calix[4]arene-bound metal cluster catalysts.
de Silva, Namal; Ha, Jeong-Myeong; Solovyov, Andrew; Nigra, Michael M.; Ogino, Isao; Yeh, Sheila W.; Durkin, Kathleen A.; Katz, Alexander; Nature chemistry 2 (2010) 1062–1068; doi:10.1038/nchem.860

data_1508144
_publ_section_title
;
 A bioinspired approach for controlling accessibility in
 calix[4]arene-bound metal cluster catalysts.
;
_journal_issue                   12
_journal_name_full               'Nature chemistry'
_journal_page_first              1062
_journal_page_last               1068
_journal_paper_doi               10.1038/nchem.860
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         'C76 H90 O4 P2'
_chemical_formula_sum            'C76 H90 O4 P2'
_chemical_formula_weight         1129.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.2070(10)
_cell_angle_beta                 81.5680(10)
_cell_angle_gamma                63.9150(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9923(5)
_cell_length_b                   15.1673(5)
_cell_length_c                   17.3281(6)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.32
_cell_measurement_theta_min      3.25
_cell_volume                     3261.2(2)
_computing_cell_refinement       'Bruker APEX2 v.2009.3'
_computing_data_collection       'Bruker APEX2 v.2009.3'
_computing_data_reduction        'Bruker APEX2 v.2009.3'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS multilayer mirrors '
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25165
_diffrn_reflns_theta_full        67.90
_diffrn_reflns_theta_max         67.90
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.9575
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.13
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_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         11229
_refine_ls_number_restraints     570
_refine_ls_restrained_S_all      1.563
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.860-s5.cif
_cod_data_source_block           ns237xs
_cod_original_cell_volume        3261.19(19)
_cod_database_code               1508144