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_4507343
_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            'C123 H135 Cl0 Eu F36 N9 O33 Tb3'
_chemical_formula_weight         3580.12
_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                   24.8037(6)
_cell_length_b                   24.8037(6)
_cell_length_c                   42.7922(19)
_cell_measurement_temperature    293(2)
_cell_volume                     22799.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            46988
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_correction_T_min  0.166
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             10692
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_platon_squeeze_details
;
 The unit cell contains 36 hexane and 18 hydrate molecules which have been 
 treated as a diffuse contribution to the overall scattering without specific 
 atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         2.707
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8549
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1217P)^2^+68.8551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1815
_reflns_number_gt                7426
_reflns_number_total             8549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3015546_si_004.cif
_cod_data_source_block           zp
_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_cell_volume        22799.6(13)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4507343