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_4507341
_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            'C74 H44 Er2 F24 N6 O17 Yb2'
_chemical_formula_weight         2425.76
_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                 100.718(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1738(8)
_cell_length_b                   24.5677(11)
_cell_length_c                   13.2235(7)
_cell_measurement_reflns_used    8127
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0232
_cell_measurement_theta_min      2.9433
_cell_volume                     4205.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27335
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_diffrn_standards_number         7397
_exptl_absorpt_coefficient_mu    4.299
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.72
_exptl_crystal_size_min          0.56
_refine_diff_density_max         1.907
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+13.6901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                6484
_reflns_number_total             7148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3015546_si_002.cif
_cod_data_source_block           x
_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      P2(1)/n
_cod_database_code               4507341