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_7001897
_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         'C150 H115 Eu5 O25'
_chemical_formula_sum            'C150 H115 Eu5 O25'
_chemical_formula_weight         3077.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 101.051(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0525(7)
_cell_length_b                   17.3193(7)
_cell_length_c                   35.4127(13)
_cell_measurement_reflns_used    14358
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      0
_cell_volume                     13274.5(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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      293
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            32579
_diffrn_reflns_theta_full        18.070
_diffrn_reflns_theta_max         24.093
_diffrn_reflns_theta_min         0.941
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.9328
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             6120
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.49
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0834
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1621
_refine_ls_number_reflns         10326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000740
_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:
0.305 0.204 0.131
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1141
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0569
_reflns_limit_h_max              24
_reflns_limit_h_min              -25
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              0
_reflns_number_gt                11062
_reflns_number_total             20307
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            b822883c.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1 21/c 1 '
_cod_database_code               7001897