A molecular precursor approach to monodisperse scintillating CeF3 nanocrystals.
Mishra, Shashank; Jeanneau, Erwann; Bulin, Anne-Laure; Ledoux, Gilles; Jouguet, Bernadette; Amans, David; Belsky, Andrei; Daniele, Stéphane; Dujardin, Christophe; Dalton transactions (Cambridge, England : 2003) 42 (2013) 12633–12643; doi:10.1039/c3dt50605c

data_7021628
_publ_section_title
;
 A molecular precursor approach to monodisperse scintillating CeF3
 nanocrystals.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12633
_journal_page_last               12643
_journal_paper_doi               10.1039/c3dt50605c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C24 H36 Ce2 F18 O18 S6'
_chemical_formula_sum            'C24 H36 Ce2 F18 O18 S6'
_chemical_formula_weight         1427.14
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-01-31
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                90
_cell_angle_beta                 108.759(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.294(2)
_cell_length_b                   12.0211(9)
_cell_length_c                   19.4130(10)
_cell_measurement_reflns_used    14331
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.5058
_cell_measurement_theta_min      3.3292
_cell_volume                     4705.3(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29907
_diffrn_reflns_theta_full        26.612
_diffrn_reflns_theta_max         29.569
_diffrn_reflns_theta_min         3.336
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.118
_refine_diff_density_max         1.86
_refine_diff_density_min         -2.08
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0092
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5967
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.0007018
_refine_ls_shift/su_mean         0.0000126
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.06P)^2^ +*****P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1385
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1385
_reflns_limit_h_max              28
_reflns_limit_h_min              -28
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                5261
_reflns_number_total             5967
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.68
_oxford_diffrn_Wilson_scale      0.79
_oxford_refine_ls_r_factor_ref   0.0576
_oxford_refine_ls_scale          1.179(5)
_oxford_reflns_number_all        5967
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'sm16 in C 1 2/c 1'
_cod_data_source_file            c3dt50605c.txt
_cod_data_source_block           complex6
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               7021628
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
EQUIV PART(1001,OCC) PART(1002,OCC)
WEIGHT -1 PART(1001,OCC)
EQUIV PART(2001,OCC) PART(2002,OCC)
WEIGHT -1 PART(2001,OCC)
EQUIV PART(3001,OCC) PART(3002,OCC)
WEIGHT -1 PART(3001,OCC)
END
;
_iucr_refine_instruction_details_restraints
;
NO
U(IJ)'S 0.0, 0.010000 = F(1) TO F(2)
U(IJ)'S 0.0, 0.010000 = F(2) TO F(3)
U(IJ)'S 0.0, 0.010000 = F(3) TO F(4)
U(IJ)'S 0.0, 0.010000 = F(4) TO F(5)
U(IJ)'S 0.0, 0.010000 = F(5) TO F(6)
U(IJ)'S 0.0, 0.010000 = F(6) TO F(7)
U(IJ)'S 0.0, 0.010000 = F(7) TO F(8)
U(IJ)'S 0.0, 0.010000 = F(8) TO F(9)
U(IJ)'S 0.0, 0.010000 = F(9) TO F(10)
U(IJ)'S 0.0, 0.010000 = F(10) TO F(11)
U(IJ)'S 0.0, 0.010000 = F(11) TO F(12)
U(IJ)'S 0.0, 0.010000 = F(12) TO F(13)
U(IJ)'S 0.0, 0.010000 = F(13) TO F(14)
U(IJ)'S 0.0, 0.010000 = F(14) TO F(15)
U(IJ)'S 0.0, 0.010000 = F(15) TO F(16)
U(IJ)'S 0.0, 0.010000 = F(16) TO F(17)
U(IJ)'S 0.0, 0.0050000 = F(17) TO F(18)
DISTANCE 1.350000 , 0.020000 = F(1) TO C(8)
DISTANCE 1.350000 , 0.020000 = F(2) TO C(8)
DISTANCE 1.350000 , 0.020000 = F(3) TO C(8)
DISTANCE 1.350000 , 0.020000 = F(4) TO C(10)
DISTANCE 1.350000 , 0.020000 = F(5) TO C(10)
DISTANCE 1.350000 , 0.020000 = F(6) TO C(10)
DISTANCE 1.350000 , 0.020000 = F(7) TO C(12)
DISTANCE 1.350000 , 0.020000 = F(8) TO C(12)
DISTANCE 1.350000 , 0.020000 = F(9) TO C(12)
DISTANCE 1.350000 , 0.020000 = F(10) TO C(8)
DISTANCE 1.350000 , 0.020000 = F(11) TO C(8)
DISTANCE 1.350000 , 0.020000 = F(12) TO C(8)
DISTANCE 1.350000 , 0.020000 = F(13) TO C(10)
DISTANCE 1.350000 , 0.020000 = F(14) TO C(10)
DISTANCE 1.350000 , 0.020000 = F(15) TO C(10)
DISTANCE 1.350000 , 0.020000 = F(16) TO C(12)
DISTANCE 1.350000 , 0.020000 = F(17) TO C(12)
DISTANCE 1.350000 , 0.020000 = F(18) TO C(12)
END
;