Nanoballs: nanoscale faceted polyhedra with large windows and cavities
Moulton, Brian; Lu, Jianjiang; Mondal, Arunendu; Zaworotko, Michael J.; Chemical Communications  (2001) 863–; doi:10.1039/b102714j

data_7115083
_publ_section_title
;
 Nanoballs: nanoscale faceted polyhedra with large windows and cavities
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              863
_journal_paper_doi               10.1039/b102714j
_journal_year                    2001
_chemical_formula_sum            'C249.33 H0 Cu16 N16 O64'
_chemical_formula_weight         5259.29
_chemical_name_systematic
; 
? 
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.583(5)
_cell_angle_beta                 96.393(5)
_cell_angle_gamma                92.643(5)
_cell_formula_units_Z            2
_cell_length_a                   26.202(9)
_cell_length_b                   27.756(10)
_cell_length_c                   28.407(10)
_cell_measurement_temperature    200(2)
_cell_volume                     20483(12)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45871
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_diffrn_reflns_theta_max         18.94
_diffrn_reflns_theta_min         3.72
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_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.268
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1774P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3499
_refine_ls_wR_factor_ref         0.4223
_reflns_number_gt                10314
_reflns_number_total             31316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102714j.txt
_cod_data_source_block           jl12297
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115083