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_7021266
_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         'Cu12 C420 N90 H330 (ClO4) (H2O)2, 23(Cl O4)'
_chemical_formula_sum            'C420 H334 Cl24 Cu12 N90 O98'
_chemical_formula_weight         9823.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.798(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.779(4)
_cell_length_b                   38.677(4)
_cell_length_c                   45.440(5)
_cell_measurement_reflns_used    229566
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.91
_cell_volume                     51852(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 0.561
_diffrn_measured_fraction_theta_max 0.561
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera 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  0.0948
_diffrn_reflns_av_sigmaI/netI    0.2295
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            150460
_diffrn_reflns_theta_full        23.89
_diffrn_reflns_theta_max         23.89
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.8987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             20096
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4117
_refine_ls_number_reflns         45042
_refine_ls_number_restraints     5404
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.2752
_refine_ls_R_factor_gt           0.1503
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3734
_refine_ls_wR_factor_ref         0.4215
_reflns_number_gt                14843
_reflns_number_total             45042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50161b.txt
_cod_data_source_block           2008src1138
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        51851(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7021266