Synthesis and structure of [Na11(OtBu)10(OH)]: 1H NMR shift of a hydroxide ion encapsulated in a 21-vertex alcoholate cageElectronic supplementary information (ESI) available:1H-MAS solid state spectrum of 1, plot of tBu proton intensities versus the square of the field gradient, and powder diffractograms of 1. See http://www.rsc.org/suppdata/cc/b3/b308105b/
Geier, Jens; Gr�tzmacher, Hansj�rg; Chemical Communications  (2003) 2942–; doi:10.1039/b308105b

data_7111301
_publ_section_title
;
 Synthesis and structure of [Na11(OtBu)10(OH)]: 1H NMR shift of a
 hydroxide ion encapsulated in a 21-vertex alcoholate cageElectronic
 supplementary information (ESI) available:1H-MAS solid state spectrum of
 1, plot of tBu proton intensities versus the square of the field
 gradient, and powder diffractograms of 1. See
 http://www.rsc.org/suppdata/cc/b3/b308105b/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2942
_journal_paper_doi               10.1039/b308105b
_journal_year                    2003
_chemical_formula_sum            'C40 H91 Na11 O11'
_chemical_formula_weight         1001.02
_chemical_name_common
;
mixed aggregate of 10 molecules sodium tert.butanolate with 1
molecule sodium hydroxide
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.8513(19)
_cell_length_b                   19.7761(19)
_cell_length_c                   22.619(2)
_cell_measurement_temperature    90(2)
_cell_volume                     12011.0(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Area Detector (CCD)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62340
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_correction_T_min  0.9449
_exptl_absorpt_correction_type   'multi scan (program SADABS)'
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         22239
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                17389
_reflns_number_total             22239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308105bsup1.cif
_cod_data_source_block           pca21
_cod_original_cell_volume        12011.1(19)
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7111301