Structural and Photophysical Studies on Geometric (Er2Yb2/Yb2Er2) and Configurational (EuTb3/Eu3Tb) Isomers of Heterotetranuclear Lanthanide(III) Complexes
Xu, Hai-Bing; Deng, Jian-Guo; Zhang, Li-Yi; Chen, Zhong-Ning; Crystal Growth & Design 13 (2013) 849–; doi:10.1021/cg3015546

data_4507344
_publ_section_title
;
 Structural and Photophysical Studies on Geometric (Er2Yb2/Yb2Er2) and
 Configurational (EuTb3/Eu3Tb) Isomers of Heterotetranuclear
 Lanthanide(III) Complexes
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              849
_journal_paper_doi               10.1021/cg3015546
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C105 H87 Cl0 Eu3 F36 N9 O30 Tb'
_chemical_formula_weight         3253.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   24.8541(7)
_cell_length_b                   24.8541(7)
_cell_length_c                   42.446(4)
_cell_measurement_temperature    293(2)
_cell_volume                     22707(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            46720
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_T_max  0.7156
_exptl_absorpt_correction_T_min  0.2556
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9588
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
The unit cell contains 18 hexane molecules which have been treated as a 
diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         2.711
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8627
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+48.1012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                7027
_reflns_number_total             8627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3015546_si_005.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_sg_symbol_H-M      R-3
_cod_database_code               4507344