p-tert-Butylcalix[8]arene: A support for sodium and sodium-manganese clusters that exhibit interesting self-assembly properties.
McIntosh, Ruaraidh D.; Taylor, Stephanie M.; Sanz, Sergio; Beavers, Christine M.; Teat, Simon J.; Brechin, Euan K.; Dalgarno, Scott J.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12265–12270; doi:10.1039/c1dt10821b

data_7017249
_publ_section_title
;
 p-tert-Butylcalix[8]arene: A support for sodium and sodium-manganese
 clusters that exhibit interesting self-assembly properties.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12265
_journal_page_last               12270
_journal_paper_doi               10.1039/c1dt10821b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C208 H288 Mn2 N10 Na4 O32'
_chemical_formula_weight         3642.32
_chemical_name_common            ST1238
_chemical_name_systematic
;
?
;
_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                76.313(2)
_cell_angle_beta                 83.889(2)
_cell_angle_gamma                89.016(2)
_cell_formula_units_Z            2
_cell_length_a                   21.3476(7)
_cell_length_b                   21.9552(7)
_cell_length_c                   25.7882(8)
_cell_measurement_temperature    100(2)
_cell_volume                     11676.3(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex II CCD Diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            91123
_diffrn_reflns_theta_full        24.43
_diffrn_reflns_theta_max         24.43
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.9655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.504
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2385
_refine_ls_number_reflns         29577
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.510
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2341
_refine_ls_wR_factor_ref         0.2543
_reflns_number_gt                19156
_reflns_number_total             29577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10821b.txt
_cod_data_source_block           3
_cod_original_cell_volume        11676.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017249