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_7115084
_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            'C245.84 H96 Cu24 O120'
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_chemical_name_systematic
; 
? 
;
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_atom_sites_solution_hydrogens   geom
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_cell_length_a                   27.6895(17)
_cell_length_b                   27.6895(17)
_cell_length_c                   27.6895(17)
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_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)
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_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_sigmaI/netI    0.0375
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_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36316
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             6454
_exptl_crystal_size_max          .1
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_exptl_crystal_size_min          .3
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     100
_refine_ls_number_reflns         1501
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          1.094
_refine_ls_shift/su_mean         0.055
_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          0.2725
_refine_ls_wR_factor_ref         0.2953
_reflns_number_gt                996
_reflns_number_total             1501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102714j.txt
_cod_data_source_block           cu2nb3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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      Im-3m
_cod_database_code               7115084