Enhanced control over metal composition in mixed Ga/Zn and Ga/Cu coordinated pyrogallol[4]arene nanocapsules.
Jin, Ping; Dalgarno, Scott J; Warren, John E; Teat, Simon J; Atwood, Jerry L; Chemical communications (Cambridge, England) 34 (2009) 3348–3350; doi:10.1039/b822430g

data_7104512
_publ_section_title
;
 Enhanced control over metal composition in mixed Ga/Zn and Ga/Cu
 coordinated pyrogallol[4]arene nanocapsules.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3348
_journal_page_last               3350
_journal_paper_doi               10.1039/b822430g
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C282 H335.5 Ga12 O111'
_chemical_formula_weight         6337.64
_chemical_name_common            'PgC4 Ga'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.668(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.922(3)
_cell_length_b                   27.515(4)
_cell_length_c                   30.147(3)
_cell_measurement_temperature    100(2)
_cell_volume                     20801(4)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  "'Apex II CCD camera on D8 diffractometer'"
_diffrn_measurement_method       "'omega rotation'"
_diffrn_radiation_monochromator  "'silicon 111'"
_diffrn_radiation_source         "'Station 9.8 Daresbury Laboratory'"
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67100
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            177148
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.9070
_exptl_absorpt_correction_T_min  0.8517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2004/1(Bruker-Nonius-2004)
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6575
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.591
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2123
_refine_ls_number_reflns         49835
_refine_ls_number_restraints     631
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.416
_refine_ls_shift/su_mean         0.028
_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          0.1771
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                27237
_reflns_number_total             49835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822430g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C282 H335.50 Ga12 O111'
_cod_database_code               7104512