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_7035555
_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            'C122 H112 Cu14 N20 O56'
_chemical_formula_weight         3643.88
_chemical_name_common            '[Cu14](4)'
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Hygroscopic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-09 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.989(4)
_cell_length_b                   13.838(3)
_cell_length_c                   26.748(5)
_cell_measurement_reflns_used    7181
_cell_measurement_temperature    149.9(2)
_cell_measurement_theta_max      25.2440
_cell_measurement_theta_min      3.0780
_cell_volume                     7027(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      149.9(2)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -23.00    5.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4528  -57.0000   30.0000 28
  
  2 omega  -73.00  -45.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4528  -57.0000   30.0000 28
  
  3 omega   11.00   47.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4528   57.0000  120.0000 36
  
  4 omega  -24.00    9.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4528  -99.0000 -180.0000 33
  
  5 omega  -31.00   -4.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4528   57.0000  120.0000 27
  
  6 omega   -9.00   24.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4528   99.0000   62.0000 33
  
  7 omega  -70.00  -43.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4528 -178.0000 -120.0000 27
  
  8 omega  -37.00   51.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7497  -77.0000  -90.0000 88
  
  9 omega  -41.00   -5.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7497  -77.0000 -120.0000 36
  
 10 omega   -9.00   80.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7497   77.0000   30.0000 89
  
 11 omega  -50.00   42.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7497  -37.0000  120.0000 92
  
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0112640000
_diffrn_orient_matrix_UB_12      -0.0081525000
_diffrn_orient_matrix_UB_21      0.0009783000
_diffrn_orient_matrix_UB_22      0.0506117000
_diffrn_orient_matrix_UB_23      -0.0042057000
_diffrn_orient_matrix_UB_31      0.0356063000
_diffrn_orient_matrix_UB_32      0.0012313000
_diffrn_orient_matrix_UB_33      0.0084372000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70843
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             3676
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH '
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.684
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         12859
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+104.2205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2104
_refine_ls_wR_factor_ref         0.2302
_reflns_number_gt                8415
_reflns_number_total             12859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01463h2.cif
_cod_data_source_block           sq
_cod_depositor_comments
'Adding full bibliography for 7035553--7035558.cif.'
_cod_original_cell_volume        7028(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7035555