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_7001893
_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 Y9'
_chemical_formula_sum            'C80 H123 O43 Y9'
_chemical_formula_weight         2573.0
_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
_audit_creation_date             06-02-13
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.151(2)
_cell_length_b                   19.151(2)
_cell_length_c                   15.5247(18)
_cell_measurement_reflns_used    7005
_cell_measurement_temperature    290
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     5693.9(11)
_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      290
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.050
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7251
_diffrn_reflns_theta_full        27.150
_diffrn_reflns_theta_max         28.883
_diffrn_reflns_theta_min         1.312
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.605
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_correction_T_min  0.9078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000526
_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:
1.47 -0.387 1.05
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0673
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0364
_reflns_limit_h_max              18
_reflns_limit_h_min              -17
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3232
_reflns_number_total             7005
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2366(4)
_oxford_structure_analysis_title 'import in P 4/n'
_cod_data_source_file            b822883c.txt
_cod_data_source_block           IV
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

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_cell_volume        5693.6(12)
_cod_original_sg_symbol_H-M      'P 4/n '
_cod_database_code               7001893