Cu12 and Cd16 coordination cages and their Cu3 and Cd3 subcomponents, and the role of inter-ligand π-stacking in stabilising cage complexes.
Stephenson, Andrew; Sykes, Daniel; Ward, Michael D.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6756–6767; doi:10.1039/c3dt50161b

data_7021264
_publ_section_title
;
 Cu12 and Cd16 coordination cages and their Cu3 and Cd3 subcomponents, and
 the role of inter-ligand \p-stacking in stabilising cage complexes.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6756
_journal_page_last               6767
_journal_paper_doi               10.1039/c3dt50161b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'Cd16(C28H22N6)24 (BF4)32 (CH3CN)11'
_chemical_formula_sum            'C694 H561 B32 Cd16 F128 N155'
_chemical_formula_weight         15648.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.080(8)
_cell_angle_beta                 73.819(9)
_cell_angle_gamma                64.522(9)
_cell_formula_units_Z            2
_cell_length_a                   34.450(4)
_cell_length_b                   36.508(4)
_cell_length_c                   44.278(5)
_cell_measurement_reflns_used    553688
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      0.7452
_cell_measurement_theta_min      0.6468
_cell_volume                     47669(10)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD cam on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.1165
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            553688
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.9588
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Shard
_exptl_crystal_F_000             15780
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.657
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     6653
_refine_ls_number_reflns         164233
_refine_ls_number_restraints     8555
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.2116
_refine_ls_R_factor_gt           0.1211
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_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          0.3272
_refine_ls_wR_factor_ref         0.3744
_reflns_number_gt                66912
_reflns_number_total             164233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50161b.txt
_cod_data_source_block           1148r2p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        47669(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021264