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_7017248
_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 H0 N5 Na4 Ni9 O23'
_chemical_formula_weight         3556.48
_chemical_name_common            RM_2
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.022(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.9752(9)
_cell_length_b                   35.3446(15)
_cell_length_c                   28.1668(10)
_cell_measurement_reflns_used    502249
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     21823.4(15)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 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      120(2)
_diffrn_detector_area_resol_mean '4096x4096 pixesl / 62 x 62 mm'
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_sigmaI/netI    0.1564
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            236273
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-Sadabs
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7052
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.386
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2435
_refine_ls_number_reflns         48608
_refine_ls_number_restraints     378
_refine_ls_restrained_S_all      1.400
_refine_ls_R_factor_all          0.2557
_refine_ls_R_factor_gt           0.1498
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2830
_refine_ls_wR_factor_ref         0.3155
_reflns_number_gt                21931
_reflns_number_total             48608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10821b.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7017248