Calix[4]arenes of Aluminum and Gallium with Benzimidazolyl Ligands: Steric Control of the Conformation via Substitution on the Ligand
Ernesto Rufino-Felipe; Miguel-Ángel Muñoz-Hernández; Hugo F. Saucedo-Azpeitia; Sara A. Cortes-Llamas; Inorganic Chemistry 51 (2012) 12834–12840; doi:10.1021/ic301718m

data_4331165
_publ_section_title
;
 Calix[4]arenes of Aluminum and Gallium with Benzimidazolyl Ligands:
 Steric Control of the Conformation via Substitution on the Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12834
_journal_page_last               12840
_journal_paper_doi               10.1021/ic301718m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C160 H240 Al8 N16'
_chemical_formula_weight         1301.77
_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                93.051(4)
_cell_angle_beta                 95.589(4)
_cell_angle_gamma                115.346(3)
_cell_formula_units_Z            2
_cell_length_a                   15.590(3)
_cell_length_b                   16.514(3)
_cell_length_c                   17.111(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3940.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27373
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9803
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         12208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.1043
_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^)+(0.1000P)^2^+12.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.2605
_reflns_number_gt                9808
_reflns_number_total             12208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301718m_si_002_4.cif
_cod_data_source_block           Complex_11
_cod_database_code               4331165