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_7021627
_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_absolute_configuration ad
_chemical_formula_moiety         'C10 H12 Ce1 F9 O8 S2'
_chemical_formula_sum            'C10 H12 Ce F9 O8 S2'
_chemical_formula_weight         635.43
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             11-12-08
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.085(2)
_cell_length_b                   11.920(2)
_cell_length_c                   10.4730(10)
_cell_measurement_reflns_used    3692
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.4775
_cell_measurement_theta_min      3.4113
_cell_volume                     2008.0(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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      120
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.911
_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  0.038
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9955
_diffrn_reflns_theta_full        25.217
_diffrn_reflns_theta_max         29.322
_diffrn_reflns_theta_min         3.418
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.592
_exptl_absorpt_correction_T_max  1.044
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.646
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.096
_refine_diff_density_max         2.10
_refine_diff_density_min         -2.87
_refine_ls_abs_structure_details 'Flack (1983), 2541 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       100(10)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4638
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.0023024
_refine_ls_shift/su_mean         0.0001271
_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:
0.460E+04 0.735E+04 0.460E+04 0.198E+04 303.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1735
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1735
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -12
_reflns_number_gt                4122
_reflns_number_total             4639
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.48
_oxford_diffrn_Wilson_scale      0.12
_oxford_refine_ls_r_factor_ref   0.0682
_oxford_refine_ls_scale          2.86(6)
_oxford_reflns_number_all        4638
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'smrb06 in P c a 21'
_cod_data_source_file            c3dt50605c.txt
_cod_data_source_block           complex4
_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.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' 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 c a 21 '
_cod_original_formula_sum        'C10 H12 Ce1 F9 O8 S2'
_cod_database_code               7021627
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
CONT EXTPARAM
CONT ENANTIO
RIDE C ( 1,X'S) H ( 11,X'S) H ( 12,X'S) H ( 13,X'S)
RIDE C ( 2,X'S) H ( 21,X'S) H ( 22,X'S) H ( 23,X'S)
RIDE C ( 3,X'S) H ( 31,X'S) H ( 32,X'S) H ( 33,X'S)
RIDE C ( 4,X'S) H ( 41,X'S) H ( 42,X'S) H ( 43,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
U(IJ)'S 0.0, 0.010000 = F(1) TO C(6)
U(IJ)'S 0.0, 0.010000 = F(2) TO C(6)
U(IJ)'S 0.0, 0.010000 = F(3) TO C(6)
END
;