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_7021630
_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         'C12 H16 Ce F9 O10'
_chemical_formula_sum            'C12 H16 Ce F9 O10'
_chemical_formula_weight         631.37
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-04-21
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.285(2)
_cell_length_b                   15.856(6)
_cell_length_c                   13.478(2)
_cell_measurement_reflns_used    1337
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.5165
_cell_measurement_theta_min      3.3698
_cell_volume                     1984.3(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_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 0.835
_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  0.076
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6245
_diffrn_reflns_theta_full        26.303
_diffrn_reflns_theta_max         29.554
_diffrn_reflns_theta_min         3.702
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.426
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
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    2.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.037
_refine_diff_density_max         2.86
_refine_diff_density_min         -2.19
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0039
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.0002298
_refine_ls_shift/su_mean         0.0000092
_refine_ls_structure_factor_coef Fsqd
_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:
232. 301. 169. 41.2
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1736
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1736
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1755
_reflns_number_total             2401
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.00
_oxford_diffrn_Wilson_scale      3.03
_oxford_refine_ls_r_factor_ref   0.0922
_oxford_refine_ls_scale          0.662(3)
_oxford_reflns_number_all        2401
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'numerical in P n m a'
_cod_data_source_file            c3dt50605c.txt
_cod_data_source_block           complex8
_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 n m a '
_cod_database_code               7021630
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE C ( 1,X'S) H ( 11,X'S) H ( 12,X'S) H ( 13,X'S)
RIDE C ( 2,X'S) H ( 22,X'S) H ( 21,X'S)
RIDE C ( 3,X'S) H ( 32,X'S) H ( 31,X'S)
RIDE O ( 7,X'S) H ( 71,X'S) H ( 72,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
REM SHIFTLIMIT START (DO NOT REMOVE THIS LINE)
REM SHIFTLIMIT END (DO NOT REMOVE THIS LINE)
U(IJ)'S 0.0, 0.010000 = F(4) TO F(1)
U(IJ)'S 0.0, 0.0050000 = F(4) TO F(2)
U(IJ)'S 0.0, 0.0050000 = O(5) TO O(7)
END
;