Hexameric C-alkylpyrogallol[4]arene Molecular Capsules Sustained by Metal-ion Coordination and Hydrogen Bonds
Robert M. McKinaly; Praveen K. Thallapally; J. L. Atwood; Chemical Communications  (2006) –; doi:10.1039/b605204e

data_7101287
_publ_section_title
;
Hexameric C-alkylpyrogallol[4]arene Molecular Capsules Sustained by
Metal-ion Coordination and Hydrogen Bonds
;
_journal_issue                   28
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b605204e
_journal_year                    2006
_chemical_formula_moiety         'C300 H292 Ga12 N8 O119'
_chemical_formula_sum            'C300 H292 Ga12 N8 O119'
_chemical_formula_weight         6750.06
_chemical_name_common
'C-pentylpyrogallol(4)arene gallium hexamer acetonitrile'
_chemical_name_systematic
;
C-pentylpyrogallol[4]arene gallium hexamer acetonitrile
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.666(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.443(4)
_cell_length_b                   29.295(3)
_cell_length_c                   36.851(4)
_cell_measurement_temperature    173(2)
_cell_volume                     41285(7)
_computing_structure_refinement  'SHELXH-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.2496
_diffrn_reflns_av_sigmaI/netI    0.3032
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            108094
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    0.842
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             13888
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.116
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2059
_refine_ls_number_reflns         29749
_refine_ls_number_restraints     512
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.3214
_refine_ls_R_factor_gt           0.1324
_refine_ls_shift/su_max          0.686
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3445
_refine_ls_wR_factor_ref         0.4622
_reflns_number_gt                9358
_reflns_number_total             29749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605204e.txt
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7101287