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_7015756
_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
'C28.86 H72.7 N9 O30 Co6 Eu ,2.5(Cl O4),0.5(N O3), 2.433(C H5 O),0.917(H2 O)'
_chemical_formula_sum            'C31.3 H86.7 Cl2.5 Co6 Eu N9.5 O44.85'
_chemical_formula_weight         1908.15
_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                86.75(3)
_cell_angle_beta                 81.62(3)
_cell_angle_gamma                61.90(3)
_cell_formula_units_Z            2
_cell_length_a                   13.178(3)
_cell_length_b                   13.694(3)
_cell_length_c                   22.121(5)
_cell_measurement_reflns_used    22829
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.63
_cell_measurement_theta_min      4.7
_cell_volume                     3483.5(17)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Xcalibur PX KM4CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.1646
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            76504
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         38.63
_diffrn_reflns_theta_min         4.71
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a
multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.67
_refine_diff_density_min         -1.41
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         37595
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.038P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                17996
_reflns_number_total             37595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10052a.txt
_cod_data_source_block           mo22ap
_cod_original_cell_volume        3483.5(15)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C31.30 H86.7 Cl2.50 Co6 Eu N9.50 O44.85'
_cod_database_code               7015756