Preparation and photophysical studies of [Ln(hfac)3DPEPO], Ln = Eu, Tb, Yb, Nd, Gd; interpretation of total photoluminescence quantum yields.
Congiu, Martina; Alamiry, Mohamed; Moudam, Omar; Ciorba, Serena; Richardson, Patricia R.; Maron, Laurent; Jones, Anita C.; Richards, Bryce S.; Robertson, Neil; Dalton transactions (Cambridge, England : 2003) 42 (2013) 13537–13545; doi:10.1039/c3dt51380g

data_7023467
_publ_section_title
;
 Preparation and photophysical studies of [Ln(hfac)3DPEPO], Ln = Eu, Tb,
 Yb, Nd, Gd; interpretation of total photoluminescence quantum yields.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13537
_journal_page_last               13545
_journal_paper_doi               10.1039/c3dt51380g
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'Omar Moudam, MO53'
_chemical_formula_moiety         'C51 H31 F18 Gd1 O9 P2'
_chemical_formula_sum            'C51 H31 F18 Gd O9 P2'
_chemical_formula_weight         1348.96
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-05-22
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   24.6540(8)
_cell_length_b                   22.2370(7)
_cell_length_c                   39.1070(12)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     21439.7(12)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.123
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            327719
_diffrn_reflns_theta_full        26.427
_diffrn_reflns_theta_max         26.427
_diffrn_reflns_theta_min         1.329
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colour
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             10640
_exptl_crystal_recrystallization_method
; 
Evaporation of acetone/hexane
;
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2141
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1486
_refine_ls_number_reflns         12332
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.016146
_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: 
 1.25 -0.437E-01 0.961 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0542
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0479
_reflns_limit_h_max              30
_reflns_limit_h_min              0
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              48
_reflns_limit_l_min              0
_reflns_number_gt                11645
_reflns_number_total             22013
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.59
_oxford_diffrn_Wilson_scale      371.10
_oxford_refine_ls_r_factor_ref   0.0495
_oxford_refine_ls_scale          0.05844(6)
_oxford_reflns_number_all        22010
_oxford_reflns_threshold_expression_ref I>1.8\s(I)
_oxford_structure_analysis_title 'ortho in Pbca'
_cod_data_source_file            c3dt51380g.txt
_cod_data_source_block           NR8007
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      'P b c a '
_cod_original_formula_sum        'C51 H31 F18 Gd1 O9 P2'
_cod_database_code               7023467