#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:28:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179921 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/16/7021630.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7021630
loop_
_publ_author_name
'Mishra, Shashank'
'Jeanneau, Erwann'
'Bulin, Anne-Laure'
'Ledoux, Gilles'
'Jouguet, Bernadette'
'Amans, David'
'Belsky, Andrei'
'Daniele, Stéphane'
'Dujardin, Christophe'
_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       ω
_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/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai 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>2.0σ(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
#BEGIN Tags that were not found in dictionaries:
_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
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
x,-y+1/2,z
-x,y+1/2,-z
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.6560(11) 0.5686(7) 0.4554(8) 0.0262 1.0000 Uani . .
C2 C 0.4329(11) 0.6325(7) 0.4248(7) 0.0264 1.0000 Uani . .
C3 C 0.3070(10) 0.6726(7) 0.4748(9) 0.0268 1.0000 Uani . .
C4 C 0.8840(15) 0.7500 0.4603(9) 0.0205 1.0000 Uani S T
C5 C 0.9069(15) 0.7500 0.3465(11) 0.0246 1.0000 Uani S T
C6 C 0.3752(10) 0.6207(7) 0.7817(7) 0.0216 1.0000 Uani . .
C7 C 0.4539(11) 0.5399(8) 0.8169(8) 0.0284 1.0000 Uani . .
O1 O 0.5437(7) 0.6187(5) 0.4987(5) 0.0210 1.0000 Uani . .
O2 O 0.3496(11) 0.7500 0.5232(8) 0.0234 1.0000 Uani S T
O3 O 0.7522(10) 0.7500 0.4836(7) 0.0191 1.0000 Uani S T
O4 O 0.9950(11) 0.7500 0.5091(8) 0.0320 1.0000 Uani S T
O5 O 0.4153(8) 0.6521(5) 0.7007(5) 0.0270 1.0000 Uani . U
O6 O 0.2768(7) 0.6452(5) 0.8381(5) 0.0220 1.0000 Uani . .
Ce1 Ce 0.58977(7) 0.7500 0.62449(5) 0.0140 1.0000 Uani S T
F4 F 0.5631(9) 0.5186(6) 0.7594(6) 0.0568 1.0000 Uani . U
F3 F 0.3640(8) 0.4756(5) 0.8197(8) 0.0624 1.0000 Uani . .
F5 F 0.5066(10) 0.5502(6) 0.9064(6) 0.0582 1.0000 Uani . .
O7 O 0.6221(11) 0.750000(6) 0.8118(8) 0.0307 1.0000 Uani S TU
H32 H 0.2695 0.6343 0.5239 0.0330 1.0000 Uiso R .
H31 H 0.2329 0.6843 0.4264 0.0331 1.0000 Uiso R .
H22 H 0.4674 0.6682 0.3717 0.0322 1.0000 Uiso R .
H21 H 0.4046 0.5787 0.3975 0.0319 1.0000 Uiso R .
H11 H 0.7322 0.5635 0.5032 0.0391 1.0000 Uiso R .
H12 H 0.6917 0.5952 0.3963 0.0389 1.0000 Uiso R .
H13 H 0.6187 0.5137 0.4400 0.0389 1.0000 Uiso R .
F1 F 0.7941(11) 0.7500 0.2923(8) 0.0529 1.0000 Uani S TU
F2 F 0.9880(11) 0.8148(7) 0.3193(7) 0.0712 1.0000 Uani . U
H71 H 0.7082 0.7500 0.8282 0.0600 1.0000 Uiso RS .
H72 H 0.5716 0.7500 0.8625 0.0601 1.0000 Uiso RS .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.021(5) 0.026(5) 0.031(5) -0.012(5) 0.003(4) 0.006(4)
C2 0.026(5) 0.035(6) 0.018(5) -0.008(4) -0.006(4) 0.005(5)
C3 0.008(4) 0.036(6) 0.036(6) -0.004(5) -0.006(4) -0.003(4)
C4 0.017(7) 0.036(8) 0.009(5) 0.0000 0.004(5) 0.0000
C5 0.012(6) 0.039(8) 0.023(7) 0.0000 0.007(5) 0.0000
C6 0.012(4) 0.032(5) 0.021(4) -0.001(4) 0.001(4) 0.002(4)
C7 0.017(5) 0.043(6) 0.025(5) 0.009(5) 0.005(4) 0.002(5)
O1 0.013(3) 0.028(4) 0.023(3) -0.001(3) -0.003(3) -0.001(3)
O2 0.022(5) 0.025(5) 0.023(5) 0.0000 -0.009(4) 0.0000
O3 0.011(4) 0.022(5) 0.024(5) 0.0000 0.003(4) 0.0000
O4 0.012(5) 0.066(8) 0.018(5) 0.0000 -0.001(4) 0.0000
O5 0.017(3) 0.042(4) 0.022(3) 0.004(3) 0.004(3) -0.005(3)
O6 0.017(3) 0.027(4) 0.022(3) -0.009(3) 0.002(3) 0.005(3)
Ce1 0.0075(3) 0.0240(4) 0.0105(3) 0.0000 0.0003(3) 0.0000
F4 0.048(4) 0.080(5) 0.043(4) 0.007(4) 0.016(3) 0.006(4)
F3 0.032(4) 0.035(4) 0.120(8) 0.023(5) 0.012(5) -0.002(3)
F5 0.073(6) 0.070(6) 0.032(4) 0.004(4) -0.019(4) 0.039(5)
O7 0.016(4) 0.054(5) 0.021(4) 0.0000 -0.001(3) 0.0000
F1 0.027(5) 0.105(8) 0.027(5) 0.0000 -0.003(4) 0.0000
F2 0.074(5) 0.095(5) 0.045(4) 0.011(4) 0.004(4) -0.023(4)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ce -0.2486 2.6331 21.1671 2.8122 19.7695 0.2268 11.8513 17.6083 3.3305 127.1130
1.8626 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . C1 H11 . 108.0 no
O1 . C1 H12 . 110.2 no
H11 . C1 H12 . 109.8 no
O1 . C1 H13 . 109.1 no
H11 . C1 H13 . 109.5 no
H12 . C1 H13 . 110.1 no
C3 . C2 O1 . 108.0(8) yes
C3 . C2 H22 . 110.2 no
O1 . C2 H22 . 111.3 no
C3 . C2 H21 . 109.6 no
O1 . C2 H21 . 108.8 no
H22 . C2 H21 . 109.0 no
C2 . C3 O2 . 110.6(9) yes
C2 . C3 H32 . 108.9 no
O2 . C3 H32 . 108.9 no
C2 . C3 H31 . 109.6 no
O2 . C3 H31 . 109.6 no
H32 . C3 H31 . 109.1 no
C5 . C4 O3 . 112.3(12) yes
C5 . C4 O4 . 114.6(12) yes
O3 . C4 O4 . 133.0(13) yes
C4 . C5 F2 5_565 110.5(9) yes
C4 . C5 F1 . 117.0(12) yes
F2 5_565 C5 F1 . 108.0(10) yes
C4 . C5 F2 . 110.5(9) yes
F2 5_565 C5 F2 . 101.7(13) yes
F1 . C5 F2 . 108.0(10) yes
C7 . C6 O5 . 117.0(9) yes
C7 . C6 O6 . 114.5(9) yes
O5 . C6 O6 . 128.5(10) yes
C6 . C7 F4 . 113.3(9) yes
C6 . C7 F3 . 110.5(8) yes
F4 . C7 F3 . 107.7(11) yes
C6 . C7 F5 . 110.8(10) yes
F4 . C7 F5 . 106.6(9) yes
F3 . C7 F5 . 107.7(10) yes
C2 . O1 C1 . 108.6(7) yes
C2 . O1 Ce1 . 115.2(6) yes
C1 . O1 Ce1 . 124.3(6) yes
C3 5_565 O2 C3 . 116.3(11) yes
C3 5_565 O2 Ce1 . 118.0(6) yes
C3 . O2 Ce1 . 118.0(6) yes
C4 . O3 Ce1 . 142.9(9) yes
C6 . O5 Ce1 . 143.7(7) yes
Ce1 4_466 O6 C6 . 148.4(7) yes
O1 . Ce1 O1 5_565 99.9(3) yes
O1 . Ce1 O2 . 62.61(19) yes
O1 5_565 Ce1 O2 . 62.61(19) yes
O1 . Ce1 O5 . 71.0(2) yes
O1 5_565 Ce1 O5 . 129.6(2) yes
O2 . Ce1 O5 . 70.0(2) yes
O1 . Ce1 O5 5_565 129.6(2) yes
O1 5_565 Ce1 O5 5_565 71.0(2) yes
O2 . Ce1 O5 5_565 70.0(2) yes
O5 . Ce1 O5 5_565 77.9(4) yes
O1 . Ce1 O6 8_556 73.8(2) yes
O1 5_565 Ce1 O6 8_556 139.2(2) yes
O2 . Ce1 O6 8_556 135.25(19) yes
O5 . Ce1 O6 8_556 87.3(2) yes
O5 5_565 Ce1 O6 8_556 143.5(2) yes
O1 . Ce1 O6 4_566 139.2(2) yes
O1 5_565 Ce1 O6 4_566 73.8(2) yes
O2 . Ce1 O6 4_566 135.25(19) yes
O5 . Ce1 O6 4_566 143.5(2) yes
O5 5_565 Ce1 O6 4_566 87.3(2) yes
O1 . Ce1 O3 . 67.02(19) yes
O1 5_565 Ce1 O3 . 67.02(19) yes
O2 . Ce1 O3 . 97.0(3) yes
O5 . Ce1 O3 . 137.3(2) yes
O5 5_565 Ce1 O3 . 137.3(2) yes
O1 . Ce1 O7 . 129.64(15) yes
O1 5_565 Ce1 O7 . 129.64(15) yes
O2 . Ce1 O7 . 128.3(3) yes
O5 . Ce1 O7 . 70.4(2) yes
O5 5_565 Ce1 O7 . 70.4(2) yes
O6 8_556 Ce1 O6 4_566 85.2(3) yes
O6 8_556 Ce1 O3 . 73.8(2) yes
O6 4_566 Ce1 O3 . 73.8(2) yes
O6 8_556 Ce1 O7 . 73.3(2) yes
O6 4_566 Ce1 O7 . 73.3(2) yes
O3 . Ce1 O7 . 134.7(3) yes
Ce1 . O7 H71 . 112.2 no
Ce1 . O7 H72 . 138.8 no
H71 . O7 H72 . 109.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.436(11) yes
C1 H11 . 0.960 no
C1 H12 . 0.960 no
C1 H13 . 0.960 no
C2 C3 . 1.492(14) yes
C2 O1 . 1.448(11) yes
C2 H22 . 0.966 no
C2 H21 . 0.965 no
C3 O2 . 1.445(12) yes
C3 H32 . 0.964 no
C3 H31 . 0.966 no
C4 C5 . 1.549(19) yes
C4 O3 . 1.263(16) yes
C4 O4 . 1.223(17) yes
C5 F2 5_565 1.326(13) yes
C5 F1 . 1.276(18) yes
C5 F2 . 1.326(13) yes
C6 C7 . 1.549(15) yes
C6 O5 . 1.256(12) yes
C6 O6 . 1.250(11) yes
C7 F4 . 1.320(13) yes
C7 F3 . 1.319(14) yes
C7 F5 . 1.312(13) yes
O1 Ce1 . 2.719(7) yes
O2 Ce1 . 2.615(10) yes
O3 Ce1 . 2.425(9) yes
O5 Ce1 . 2.467(7) yes
O6 Ce1 4_466 2.456(7) yes
Ce1 O7 . 2.543(10) yes
O7 H71 . 0.829 no
O7 H72 . 0.829 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C1 H11 O6 8_556 130.0(3) 0.96 2.533 3.237(15) yes
O7 H71 O2 4_566 138.7(3) 0.83 2.393 3.067(15) yes
O7 H71 O5 4_566 134.4(2) 0.83 2.503 3.138(15) yes
O7 H71 O5 8_556 134.4(2) 0.83 2.50 3.138(15) yes
O7 H72 O4 4_466 167.9(5) 0.83 1.873 2.687(15) yes
