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_7035553
_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            'C74 H60 Cl4 Cu10 N12 O38'
_chemical_formula_weight         2502.54
_chemical_name_common            '[Cu10]'
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Hygroscopic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
;
2015-06-17 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.244(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.6341(10)
_cell_length_b                   25.5162(8)
_cell_length_c                   16.5739(9)
_cell_measurement_reflns_used    5273
_cell_measurement_temperature    154.0(8)
_cell_measurement_theta_max      28.2230
_cell_measurement_theta_min      3.2170
_cell_volume                     9687.7(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_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      154.0(8)
_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  -68.00    7.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.1728  -77.0000   60.0000 75
  
  2 omega   59.00   88.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7341   57.0000    0.0000 29
  
  3 omega  -24.00   67.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7341  -99.0000 -120.0000 91
  
  4 omega   11.00   43.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7341   57.0000   30.0000 32
  
  5 omega   63.00   93.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7341   57.0000   30.0000 30
  
  6 omega   25.00   91.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7341   77.0000  120.0000 66
  
  7 omega   59.00   92.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7341   57.0000  -90.0000 33
  
  8 omega   11.00   46.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7341   57.0000    0.0000 35
  
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0119887000
_diffrn_orient_matrix_UB_12      -0.0206454000
_diffrn_orient_matrix_UB_21      0.0280647000
_diffrn_orient_matrix_UB_22      0.0054778000
_diffrn_orient_matrix_UB_23      -0.0061237000
_diffrn_orient_matrix_UB_31      0.0052510000
_diffrn_orient_matrix_UB_32      0.0177845000
_diffrn_orient_matrix_UB_33      0.0339129000
_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  0.1077
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39154
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    2.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             5000
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH '
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         8858
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                5297
_reflns_number_total             8858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01463h2.cif
_cod_data_source_block           cu10sq
_cod_depositor_comments
'Adding full bibliography for 7035553--7035558.cif.'
_cod_original_cell_volume        9687.7(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7035553