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_7104514
_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            'C271.5 H274.7 Cu11 Ga13 O123'
_chemical_formula_weight         7110.92
_chemical_name_common            13Ga11CuMONC
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 125.733(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   33.458(3)
_cell_length_b                   33.550(3)
_cell_length_c                   24.6261(19)
_cell_measurement_temperature    100(2)
_cell_volume                     22439(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  "'Bruker Apex II CCD Diffractometer'"
_diffrn_measurement_method       "'\w rotation with narrow frames'"
_diffrn_radiation_monochromator  "'Silicon 111'"
_diffrn_radiation_source         "'Advanced Light Source station 11.3.1'"
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55061
_diffrn_reflns_theta_full        22.05
_diffrn_reflns_theta_max         22.05
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.9122
_exptl_absorpt_correction_T_min  0.7309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7219
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         14020
_refine_ls_number_restraints     490
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          3.893
_refine_ls_shift/su_mean         0.036
_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          0.1972
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                8616
_reflns_number_total             14020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822430g.txt
_cod_data_source_block           P35
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7104514