Luminescence spectroscopy of europium(III) and terbium(III) penta-, octa- and nonanuclear clusters with β-diketonate ligands
Petit, Sarah; Baril-Robert, François; Pilet, Guillaume; Reber, Christian; Luneau, Dominique; Dalton Transactions  (2009) 6809–6815; doi:10.1039/b822883c

data_7001895
_publ_section_title
;
 Luminescence spectroscopy of europium(III) and terbium(III) penta-,
 octa- and nonanuclear clusters with \b-diketonate ligands
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              6809
_journal_page_last               6815
_journal_paper_doi               10.1039/b822883c
_journal_year                    2009
_chemical_formula_moiety         'C80 H123 O43 Tb9'
_chemical_formula_sum            'C80 H123 O43 Tb9'
_chemical_formula_weight         3203.16
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.0990(7)
_cell_length_b                   19.0990(7)
_cell_length_c                   15.5210(6)
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_cell_measurement_temperature    290
_cell_measurement_theta_max      28
_cell_measurement_theta_min      0
_cell_volume                     5661.6(4)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.036
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_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_max         27.881
_diffrn_reflns_theta_min         1.691
_diffrn_standards_number         0
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_refine_diff_density_min         -1.16
_refine_ls_extinction_method     None
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.454 0.306 0.229
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1087
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_refine_ls_wR_factor_ref         0.0523
_reflns_limit_h_max              17
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_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b822883c.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 4/n '
_cod_database_code               7001895