A supramolecular hexameric ring from alumazene and methylsulfonate.
Löbl, Jiri; Pinkas, Jiri; Roesky, Herbert W.; Plass, Winfried; Görls, Helmar; Inorganic chemistry 45 (2006) 6571–6573; doi:10.1021/ic060490h

data_4350326
_publ_section_title
;
 A supramolecular hexameric ring from alumazene and methylsulfonate.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6571
_journal_page_last               6573
_journal_paper_doi               10.1021/ic060490h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C325 H464 Al18 N18 O36 S12'
_chemical_formula_weight         6069.50
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   44.3710(8)
_cell_length_b                   44.3710(8)
_cell_length_c                   15.5892(4)
_cell_measurement_temperature    183(2)
_cell_volume                     26579.9(10)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13771
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_correction_T_min  0.9946
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9762
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         13771
_refine_ls_number_restraints     1385
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0744
_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^)+(0.0600P)^2^+95.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                9817
_reflns_number_total             13771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060490hsi20060629_083408.cif
_cod_data_source_block           alrad
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4350326