Unique trigonal prism encapsulated Ln complexes: a [Co(II)6Eu] and a [Co(II)6Dy] cage.
Orfanoudaki, Maria; Tamiolakis, Ioannis; Siczek, Milosz; Lis, Tadeusz; Armatas, Gerasimos S.; Pergantis, Spiros A.; Milios, Constantinos J.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4793–4796; doi:10.1039/c1dt10052a

data_7015757
_publ_section_title
;
 Unique trigonal prism encapsulated Ln complexes: a [Co(II)6Eu] and a
 [Co(II)6Dy] cage.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4793
_journal_page_last               4796
_journal_paper_doi               10.1039/c1dt10052a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C28.92 H71.86 N9 O30 Co6 Dy ,2.6(Cl O4),0.5(N O3), 2.5(C H4 O),0.5(H2 O)'
_chemical_formula_sum            'C31.42 H82.86 Cl2.6 Co6 Dy N9.4 O44.7'
_chemical_formula_weight         1916.00
_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                87.14(3)
_cell_angle_beta                 81.55(3)
_cell_angle_gamma                62.18(4)
_cell_formula_units_Z            2
_cell_length_a                   13.196(4)
_cell_length_b                   13.731(5)
_cell_length_c                   22.270(6)
_cell_measurement_reflns_used    32945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2
_cell_volume                     3529(2)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_data_reduction        CrysAlisRED
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device_type
;
'Oxford Xcalibur PX \k-geometry diffractometer with CCD area detector'
;
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            47976
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.01
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    2.622
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'CrysAlis RED (Oxford Diffraction, 1995-2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.15
_refine_diff_density_min         -1.32
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         25494
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                18887
_reflns_number_total             25494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10052a.txt
_cod_data_source_block           mo48a
_cod_original_cell_volume        3529.3(23)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C31.42 H82.86 Cl2.60 Co6 Dy N9.40 O44.70'
_cod_database_code               7015757