#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/16/7021626.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_7021626
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 H14 Ce1 F9 N2 O8'
_chemical_formula_sum            'C12 H14 Ce F9 N2 O8'
_chemical_formula_weight         625.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 95.306(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9797(6)
_cell_length_b                   12.0517(7)
_cell_length_c                   19.0090(10)
_cell_measurement_reflns_used    12965
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.4111
_cell_measurement_theta_min      3.3741
_cell_volume                     2048.4(2)
_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      110
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.919
_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  0.047
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28316
_diffrn_reflns_theta_full        25.053
_diffrn_reflns_theta_max         29.474
_diffrn_reflns_theta_min         3.381
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.345
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   analytical
_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)
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    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.197
_refine_diff_density_max         1.74
_refine_diff_density_min         -1.74
_refine_ls_extinction_coef       66(6)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9581
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.0013850
_refine_ls_shift/su_mean         0.0000218
_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:
0.350E+04 0.572E+04 0.371E+04 0.168E+04 427.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1074
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1074
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4819
_reflns_number_total             5251
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0443
_oxford_refine_ls_scale          3.50(5)
_oxford_reflns_number_all        5251
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'smrb03 in P 1 21/n 1'
_cod_data_source_file            c3dt50605c.txt
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1 21/n 1 '
_cod_original_formula_sum        'C12 H14 Ce1 F9 N2 O8'
_cod_database_code               7021626
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
CONT EXTPARAM
RIDE C ( 1,X'S) H ( 11,X'S)
RIDE C ( 2,X'S) H ( 23,X'S) H ( 22,X'S) H ( 21,X'S)
RIDE C ( 3,X'S) H ( 33,X'S) H ( 32,X'S) H ( 31,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 5,X'S) H ( 53,X'S) H ( 52,X'S) H ( 51,X'S)
RIDE C ( 6,X'S) H ( 63,X'S) H ( 62,X'S) H ( 61,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)
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
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
F1 F -0.0269(6) 0.1402(3) 0.5119(3) 0.0922 1.0000 Uani .
F2 F 0.1229(6) 0.1757(3) 0.4372(2) 0.0632 1.0000 Uani .
F3 F 0.1838(7) 0.2059(4) 0.5433(3) 0.1163 1.0000 Uani .
F4 F 0.8089(4) 0.4189(3) 0.3371(2) 0.0516 1.0000 Uani .
F5 F 0.8716(4) 0.5853(4) 0.36410(18) 0.0510 1.0000 Uani .
F6 F 0.7253(3) 0.5515(4) 0.27146(15) 0.0457 1.0000 Uani .
F7 F 0.3477(4) 0.8182(3) 0.6067(2) 0.0533 1.0000 Uani .
F8 F 0.5699(4) 0.8757(3) 0.5998(2) 0.0497 1.0000 Uani .
F9 F 0.4036(5) 0.8987(3) 0.51245(19) 0.0537 1.0000 Uani .
C1 C 0.1882(4) 0.7760(3) 0.3559(2) 0.0204 1.0000 Uani .
C2 C 0.0161(5) 0.7973(4) 0.2520(2) 0.0285 1.0000 Uani .
C3 C 0.0812(6) 0.9579(4) 0.3328(3) 0.0339 1.0000 Uani .
C4 C 0.1062(5) 0.4411(3) 0.2594(2) 0.0216 1.0000 Uani .
C5 C -0.0651(6) 0.3586(5) 0.1683(2) 0.0361 1.0000 Uani .
C6 C 0.0425(6) 0.2491(4) 0.2720(3) 0.0324 1.0000 Uani .
C7 C 0.0114(4) 0.3326(3) 0.48870(19) 0.0162 1.0000 Uani .
C8 C 0.0715(5) 0.2125(3) 0.4948(2) 0.0257 1.0000 Uani .
C9 C 0.6236(5) 0.5287(3) 0.3833(2) 0.0157 1.0000 Uani .
C10 C 0.7585(5) 0.5240(4) 0.3392(2) 0.0250 1.0000 Uani .
C11 C 0.4937(4) 0.7129(3) 0.5332(2) 0.0154 1.0000 Uani .
C12 C 0.4550(5) 0.8289(4) 0.5620(2) 0.0279 1.0000 Uani .
O1 O 0.2097(3) 0.6753(2) 0.34300(15) 0.0220 1.0000 Uani .
O2 O 0.1912(3) 0.4413(3) 0.31440(16) 0.0247 1.0000 Uani .
O3 O 0.0863(3) 0.3966(2) 0.45478(16) 0.0225 1.0000 Uani .
O4 O 0.4996(3) 0.5444(2) 0.35172(15) 0.0184 1.0000 Uani .
O5 O 0.4249(3) 0.6888(2) 0.47505(15) 0.0198 1.0000 Uani .
O6 O -0.1042(3) 0.3495(2) 0.51840(16) 0.0213 1.0000 Uani .
O7 O 0.6553(4) 0.5130(2) 0.44807(16) 0.0221 1.0000 Uani .
O8 O 0.5830(3) 0.6582(2) 0.57217(14) 0.0196 1.0000 Uani .
Ce1 Ce 0.28079(2) 0.524310(16) 0.427451(10) 0.0133 1.0000 Uani .
N1 N 0.0996(4) 0.8406(3) 0.31545(18) 0.0222 1.0000 Uani .
H23 H -0.0853 0.8216 0.2506 0.0442 1.0000 Uiso R
H22 H 0.0193 0.7179 0.2529 0.0446 1.0000 Uiso R
H21 H 0.0602 0.8240 0.2103 0.0441 1.0000 Uiso R
H33 H 0.1083 1.0028 0.2940 0.0514 1.0000 Uiso R
H32 H -0.0206 0.9719 0.3417 0.0511 1.0000 Uiso R
H31 H 0.1453 0.9764 0.3745 0.0510 1.0000 Uiso R
H11 H 0.2374 0.8069 0.3966 0.0251 1.0000 Uiso R
N2 N 0.0329(4) 0.3542(3) 0.23360(17) 0.0212 1.0000 Uani .
H63 H 0.0530 0.1896 0.2390 0.0502 1.0000 Uiso R
H62 H -0.0465 0.2374 0.2952 0.0499 1.0000 Uiso R
H61 H 0.1292 0.2501 0.3070 0.0504 1.0000 Uiso R
H53 H -0.1639 0.3346 0.1772 0.0548 1.0000 Uiso R
H52 H -0.0698 0.4329 0.1500 0.0554 1.0000 Uiso R
H51 H -0.0271 0.3107 0.1330 0.0547 1.0000 Uiso R
H41 H 0.0951 0.5068 0.2339 0.0260 1.0000 Uiso R
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'
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'
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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 '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 N1 . 123.7(4) yes
O1 . C1 H11 . 118.5 no
N1 . C1 H11 . 117.7 no
N1 . C2 H23 . 109.2 no
N1 . C2 H22 . 109.3 no
H23 . C2 H22 . 109.5 no
N1 . C2 H21 . 109.8 no
H23 . C2 H21 . 109.6 no
H22 . C2 H21 . 109.4 no
N1 . C3 H33 . 109.1 no
N1 . C3 H32 . 109.8 no
H33 . C3 H32 . 110.4 no
N1 . C3 H31 . 109.7 no
H33 . C3 H31 . 109.1 no
H32 . C3 H31 . 108.6 no
O2 . C4 N2 . 124.6(4) yes
O2 . C4 H41 . 118.0 no
N2 . C4 H41 . 117.4 no
N2 . C5 H53 . 109.6 no
N2 . C5 H52 . 110.2 no
H53 . C5 H52 . 109.5 no
N2 . C5 H51 . 110.2 no
H53 . C5 H51 . 109.4 no
H52 . C5 H51 . 108.0 no
N2 . C6 H63 . 108.9 no
N2 . C6 H62 . 110.2 no
H63 . C6 H62 . 109.0 no
N2 . C6 H61 . 109.7 no
H63 . C6 H61 . 109.4 no
H62 . C6 H61 . 109.5 no
C8 . C7 O3 . 114.7(3) yes
C8 . C7 O6 . 114.8(3) yes
O3 . C7 O6 . 130.4(4) yes
C7 . C8 F2 . 113.7(4) yes
C7 . C8 F1 . 113.9(4) yes
F2 . C8 F1 . 106.4(5) yes
C7 . C8 F3 . 110.6(4) yes
F2 . C8 F3 . 105.2(5) yes
F1 . C8 F3 . 106.3(5) yes
C10 . C9 O4 . 117.5(4) yes
C10 . C9 O7 . 114.4(4) yes
O4 . C9 O7 . 128.1(4) yes
C9 . C10 F4 . 109.5(4) yes
C9 . C10 F6 . 113.6(4) yes
F4 . C10 F6 . 104.5(4) yes
C9 . C10 F5 . 113.9(4) yes
F4 . C10 F5 . 106.9(4) yes
F6 . C10 F5 . 107.8(4) yes
C12 . C11 O5 . 114.4(3) yes
C12 . C11 O8 . 115.1(3) yes
O5 . C11 O8 . 130.4(3) yes
C11 . C12 F7 . 109.5(4) yes
C11 . C12 F8 . 112.7(4) yes
F7 . C12 F8 . 105.4(4) yes
C11 . C12 F9 . 113.5(4) yes
F7 . C12 F9 . 106.7(4) yes
F8 . C12 F9 . 108.6(4) yes
C1 . O1 Ce1 . 128.3(3) yes
C4 . O2 Ce1 . 150.9(3) yes
C7 . O3 Ce1 . 160.5(3) yes
C9 . O4 Ce1 . 114.8(2) yes
C11 . O5 Ce1 . 134.8(2) yes
Ce1 2_566 O6 C7 . 151.5(3) yes
Ce1 2_666 O7 C9 . 177.9(3) yes
Ce1 2_666 O8 C11 . 139.4(2) yes
O4 . Ce1 O8 2_666 71.64(9) yes
O4 . Ce1 O5 . 74.24(9) yes
O8 2_666 Ce1 O5 . 117.30(9) yes
O4 . Ce1 O6 2_566 136.80(9) yes
O8 2_666 Ce1 O6 2_566 149.47(9) yes
O5 . Ce1 O6 2_566 72.11(9) yes
O4 . Ce1 O1 . 74.34(9) yes
O8 2_666 Ce1 O1 . 137.89(9) yes
O5 . Ce1 O1 . 75.18(9) yes
O6 2_566 Ce1 O1 . 71.48(10) yes
O4 . Ce1 O2 . 75.55(10) yes
O8 2_666 Ce1 O2 . 76.38(10) yes
O5 . Ce1 O2 . 139.87(10) yes
O6 2_566 Ce1 O2 . 116.39(10) yes
O1 . Ce1 O2 . 71.66(10) yes
O4 . Ce1 O7 2_666 116.29(10) yes
O8 2_666 Ce1 O7 2_666 76.34(9) yes
O5 . Ce1 O7 2_666 74.05(10) yes
O6 2_566 Ce1 O7 2_666 79.17(10) yes
O1 . Ce1 O7 2_666 142.58(10) yes
O4 . Ce1 O3 . 142.16(10) yes
O8 2_666 Ce1 O3 . 78.67(10) yes
O5 . Ce1 O3 . 142.10(10) yes
O6 2_566 Ce1 O3 . 78.45(10) yes
O1 . Ce1 O3 . 117.36(10) yes
O2 . Ce1 O7 2_666 144.37(10) yes
O2 . Ce1 O3 . 75.06(10) yes
O7 2_666 Ce1 O3 . 77.46(10) yes
C3 . N1 C2 . 118.1(4) yes
C3 . N1 C1 . 121.1(4) yes
C2 . N1 C1 . 120.7(4) yes
C6 . N2 C5 . 117.4(4) yes
C6 . N2 C4 . 120.2(4) yes
C5 . N2 C4 . 122.3(4) yes
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
F1 C8 . 1.303(6) yes
F2 C8 . 1.306(5) yes
F3 C8 . 1.303(6) yes
F4 C10 . 1.347(6) yes
F5 C10 . 1.309(5) yes
F6 C10 . 1.336(5) yes
F7 C12 . 1.348(6) yes
F8 C12 . 1.327(5) yes
F9 C12 . 1.315(5) yes
C1 O1 . 1.257(5) yes
C1 N1 . 1.310(5) yes
C1 H11 . 0.933 no
C2 N1 . 1.457(6) yes
C2 H23 . 0.955 no
C2 H22 . 0.958 no
C2 H21 . 0.972 no
C3 N1 . 1.464(6) yes
C3 H33 . 0.964 no
C3 H32 . 0.960 no
C3 H31 . 0.963 no
C4 O2 . 1.236(5) yes
C4 N2 . 1.308(5) yes
C4 H41 . 0.929 no
C5 N2 . 1.454(5) yes
C5 H53 . 0.962 no
C5 H52 . 0.961 no
C5 H51 . 0.971 no
C6 N2 . 1.460(6) yes
C6 H63 . 0.964 no
C6 H62 . 0.958 no
C6 H61 . 0.976 no
C7 C8 . 1.546(5) yes
C7 O3 . 1.242(5) yes
C7 O6 . 1.243(5) yes
C9 C10 . 1.537(6) yes
C9 O4 . 1.230(5) yes
C9 O7 . 1.251(5) yes
C11 C12 . 1.552(5) yes
C11 O5 . 1.249(5) yes
C11 O8 . 1.232(5) yes
O1 Ce1 . 2.471(3) yes
O2 Ce1 . 2.439(3) yes
O3 Ce1 . 2.420(3) yes
O4 Ce1 . 2.553(3) yes
O5 Ce1 . 2.492(3) yes
O6 Ce1 2_566 2.488(3) yes
O7 Ce1 2_666 2.425(3) yes
O8 Ce1 2_666 2.516(3) yes
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
C6 H63 O4 3_545 163.27(14) 0.964 2.471 3.406(6) yes
