Rapid formation of metal-organic nano-capsules gives new insight into the self-assembly process.
Dalgarno, Scott J; Power, Nicholas P; Warren, John E; Atwood, Jerry L; Chemical communications (Cambridge, England)  (2008) 1539–1541; doi:10.1039/b719769a

data_7103018
_publ_section_title
;
 Rapid formation of metal-organic nano-capsules gives new insight into
 the self-assembly process.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1539
_journal_page_last               1541
_journal_paper_doi               10.1039/b719769a
_journal_year                    2008
_chemical_formula_sum            'C122.75 H140.5 Cu8 Ga4 O45.5'
_chemical_formula_weight         3131.05
_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                110.972(2)
_cell_angle_beta                 110.134(2)
_cell_angle_gamma                98.955(2)
_cell_formula_units_Z            2
_cell_length_a                   21.206(3)
_cell_length_b                   21.834(3)
_cell_length_c                   23.544(5)
_cell_measurement_temperature    150(2)
_cell_volume                     9060(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.69070
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46495
_diffrn_reflns_theta_full        20.30
_diffrn_reflns_theta_max         20.30
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.8593
_exptl_absorpt_correction_T_min  0.8226
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3194
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1571
_refine_ls_number_reflns         19010
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          '1.294 (H-Tors)'
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2316
_reflns_number_gt                10888
_reflns_number_total             19010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719769a.txt
_cod_data_source_block           PgC3CuGa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C122.75 H140.50 Cu8 Ga4 O45.50'
_cod_database_code               7103018