Molecular Pac-Man and Tacos: layered Cu(ii) cages from ligands with high binding site concentrations.
McDonald, Cecelia; Williams, David W.; Comar, Priyanka; Coles, Simon J.; Keene, Tony D.; Pitak, Mateusz B.; Brechin, Euan K.; Jones, Leigh F.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13359–13368; doi:10.1039/c5dt01463h

data_7035556
_publ_section_title
;
 Molecular Pac-Man and Tacos: layered Cu(ii) cages from ligands with high
 binding site concentrations.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13359
_journal_page_last               13368
_journal_paper_doi               10.1039/c5dt01463h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C246 H202 Cl4 Cu30 N32 O94'
_chemical_formula_weight         7158.38
_chemical_name_common            '[Cu30]'
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Hygroscopic
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-06-22 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                92.913(3)
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_cell_measurement_temperature    150(3)
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_cell_volume                     14079.1(8)
_computing_cell_refinement       XPREP
_computing_data_collection       'Thu Mar 20 12:22:59 2014'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    X-SEED
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.2135
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            112213
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_min         2.951
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.340
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_exptl_absorpt_process_details
;
crysalispro, agilent technologies,
version 1.171.37.31 (release 14-01-2014 crysalis171 .net)
(compiled jan 14 2014,18:38:05)
empirical absorption correction using spherical harmonics,
 implemented in scale3 abspack scaling algorithm. 
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       Block
_exptl_crystal_F_000             7184
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH '
_exptl_crystal_size_max          0.08
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_refine_diff_density_max         2.309
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_refine_diff_density_rms         0.203
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.1234
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1501P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2895
_refine_ls_wR_factor_ref         0.3398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25059
_reflns_number_total             51469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01463h2.cif
_cod_data_source_block           cu30
_cod_depositor_comments
'Adding full bibliography for 7035553--7035558.cif.'
_cod_database_code               7035556
_shelx_estimated_absorpt_t_min   0.835
_shelx_estimated_absorpt_t_max   0.912
_shelxl_version_number           2014-1
_shelx_res_checksum              96234