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_7115086
_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            'C18.2 H5.49 Cu1.37 O6.86'
_chemical_formula_weight         420.97
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           176
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_symmetry_space_group_name_Hall  '-P 6c'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            35
_cell_length_a                   28.6458(19)
_cell_length_b                   28.6458(19)
_cell_length_c                   28.165(3)
_cell_measurement_temperature    173(2)
_cell_volume                     20015(3)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_full        22.56
_diffrn_reflns_theta_max         22.56
_diffrn_reflns_theta_min         3.80
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7326
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_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .2
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         8931
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_refine_ls_shift/su_max          118.330
_refine_ls_shift/su_mean         0.771
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1472P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3083
_refine_ls_wR_factor_ref         0.3416
_reflns_number_gt                4003
_reflns_number_total             8931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102714j.txt
_cod_data_source_block           am108
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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      P6(3)/m
_cod_original_formula_sum        'C18.20 H5.49 Cu1.37 O6.86'
_cod_database_code               7115086