#------------------------------------------------------------------------------
#$Date: 2016-06-18 12:02:27 +0300 (Sat, 18 Jun 2016) $
#$Revision: 183740 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/54/7055450.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_7055450
loop_
_publ_author_name
'Mansoor, Muhammad Adil'
'Mazhar, Muhammad'
'Ebadi, Mehdi'
'Ming, Huang Nay'
'Mat Teridi, Mohd Asri'
'Kong Mun, Lo'
_publ_section_title
;
 Effect of synergic cooperation on optical and photoelectrochemical
 properties of CeO2--MnO composite thin films
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              5177
_journal_paper_doi               10.1039/C5NJ03446A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C12 H12 Ce F12 N O9'
_chemical_formula_weight         682.35
_chemical_name_systematic
'N,N-dimethylethanol ammonium tetrakis(trifluoroacetato)cerate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-08-27 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                109.6251(17)
_cell_angle_beta                 101.8129(15)
_cell_angle_gamma                104.2412(17)
_cell_formula_units_Z            2
_cell_length_a                   8.7485(9)
_cell_length_b                   11.5996(13)
_cell_length_c                   12.3113(13)
_cell_measurement_reflns_used    3327
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.63
_cell_volume                     1082.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5938
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.850
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.249
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6801
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.055
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4329
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0409P)²+2.7173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3954
_reflns_number_total             4329
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj03446a2.cif
_cod_data_source_block           LKM5195_0m
_cod_depositor_comments          'Adding full bibliography for 7055450.cif.'
_cod_database_code               7055450
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.71994(3) 0.96008(2) -0.04703(2) 0.01203(8) Uani 1 1 d . . . . .
F1 F 0.0945(3) 0.8725(3) -0.3254(3) 0.0380(7) Uani 1 1 d . . . . .
F2 F 0.2758(4) 0.9465(4) -0.4015(3) 0.0483(9) Uani 1 1 d . . . . .
F3 F 0.1993(4) 0.7457(3) -0.4318(3) 0.0456(9) Uani 1 1 d . . . . .
F4 F 0.2106(5) 0.6091(3) 0.0464(4) 0.0634(12) Uani 1 1 d . . . . .
F5 F 0.4655(5) 0.6253(4) 0.0902(3) 0.0606(11) Uani 1 1 d . . . . .
F6 F 0.3092(4) 0.5309(3) -0.0940(3) 0.0425(8) Uani 1 1 d . . . . .
F7 F 0.8414(4) 0.5725(3) -0.3414(3) 0.0410(8) Uani 1 1 d . . . . .
F8 F 1.0928(3) 0.6586(3) -0.2238(3) 0.0374(7) Uani 1 1 d . . . . .
F9 F 0.9024(5) 0.5548(3) -0.1728(3) 0.0456(8) Uani 1 1 d . . . . .
O1 O 0.5032(4) 0.8770(3) -0.2559(3) 0.0198(6) Uani 1 1 d . . . . .
O2 O 0.3587(4) 0.9485(3) -0.1349(3) 0.0196(6) Uani 1 1 d . . . . .
O3 O 0.4969(3) 0.7739(3) -0.0560(3) 0.0182(6) Uani 1 1 d . . . . .
O4 O 0.3303(4) 0.8406(3) 0.0506(3) 0.0197(6) Uani 1 1 d . . . . .
O5 O 0.7515(3) 0.7518(3) -0.1869(3) 0.0180(6) Uani 1 1 d . . . . .
O6 O 1.0203(4) 0.8583(3) -0.0881(3) 0.0201(6) Uani 1 1 d . . . . .
O7 O 0.8548(4) 0.8798(3) 0.0967(3) 0.0196(6) Uani 1 1 d . . . . .
O8 O 1.1325(3) 0.9773(3) 0.1806(3) 0.0179(6) Uani 1 1 d . . . . .
C1 C 0.3781(5) 0.8994(4) -0.2357(4) 0.0151(8) Uani 1 1 d . . . . .
C2 C 0.2344(6) 0.8653(5) -0.3496(4) 0.0256(10) Uani 1 1 d . . . . .
C3 C 0.3942(5) 0.7623(4) 0.0006(4) 0.0144(8) Uani 1 1 d . . . . .
C4 C 0.3431(6) 0.6298(5) 0.0103(4) 0.0259(10) Uani 1 1 d . . . . .
C5 C 0.9009(5) 0.7619(4) -0.1610(4) 0.0151(8) Uani 1 1 d . . . . .
C6 C 0.9366(5) 0.6364(4) -0.2255(4) 0.0211(9) Uani 1 1 d . . . . .
C7 C 0.9929(5) 0.9059(4) 0.1682(4) 0.0154(8) Uani 1 1 d . . . . .
C8 C 0.9927(6) 0.8381(5) 0.2556(4) 0.0264(10) Uani 1 1 d . . . . .
F10 F 1.0479(12) 0.7422(8) 0.2275(8) 0.0664(11) Uani 0.5 1 d D . P A 1
F11 F 0.8672(11) 0.8397(8) 0.3004(8) 0.0664(11) Uani 0.5 1 d D U P A 1
F12 F 1.0658(10) 0.9237(8) 0.3720(8) 0.0664(11) Uani 0.5 1 d D U P A 1
F10' F 0.9605(11) 0.7091(9) 0.1962(8) 0.0664(11) Uani 0.5 1 d D U P A 2
F11' F 0.8388(12) 0.7795(8) 0.2568(8) 0.0664(11) Uani 0.5 1 d D U P A 2
F12' F 1.1384(11) 0.8778(8) 0.3392(7) 0.0664(11) Uani 0.5 1 d D . P A 2
O9 O 0.4790(4) 0.5943(3) 0.6075(3) 0.0242(7) Uani 1 1 d . . . . .
H9 H 0.5659 0.6332 0.6643 0.036 Uiso 1 1 calc R U . . .
N1 N 0.4493(5) 0.3251(4) 0.5712(3) 0.0215(8) Uani 1 1 d . . . . .
H1 H 0.5054 0.3737 0.5307 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3599(6) 0.5198(5) 0.6419(4) 0.0244(10) Uani 1 1 d . . . . .
H9A H 0.2565 0.4749 0.5752 0.029 Uiso 1 1 calc R U . . .
H9B H 0.3385 0.5772 0.7106 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4205(6) 0.4212(4) 0.6759(4) 0.0226(9) Uani 1 1 d . . . . .
H10A H 0.5234 0.4666 0.7431 0.027 Uiso 1 1 calc R U . . .
H10B H 0.3390 0.3744 0.7029 0.027 Uiso 1 1 calc R U . . .
C11 C 0.2911(6) 0.2262(5) 0.4800(4) 0.0331(12) Uani 1 1 d . . . . .
H11A H 0.2340 0.1764 0.5171 0.050 Uiso 1 1 calc R U . . .
H11B H 0.3147 0.1692 0.4135 0.050 Uiso 1 1 calc R U . . .
H11C H 0.2225 0.2691 0.4503 0.050 Uiso 1 1 calc R U . . .
C12 C 0.5608(7) 0.2610(5) 0.6155(5) 0.0357(12) Uani 1 1 d . . . . .
H12A H 0.6653 0.3258 0.6697 0.054 Uiso 1 1 calc R U . . .
H12B H 0.5787 0.2011 0.5477 0.054 Uiso 1 1 calc R U . . .
H12C H 0.5103 0.2146 0.6579 0.054 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Ce1 O4 74.36(10) 2_675 2_675
O2 Ce1 O8 142.38(10) 2_675 2_775
O4 Ce1 O8 74.01(10) 2_675 2_775
O2 Ce1 O6 78.81(10) 2_675 2_775
O4 Ce1 O6 74.39(10) 2_675 2_775
O8 Ce1 O6 73.50(9) 2_775 2_775
O2 Ce1 O3 75.83(10) 2_675 .
O4 Ce1 O3 121.79(10) 2_675 .
O8 Ce1 O3 139.49(9) 2_775 .
O6 Ce1 O3 143.74(10) 2_775 .
O2 Ce1 O7 75.99(10) 2_675 .
O4 Ce1 O7 140.52(10) 2_675 .
O8 Ce1 O7 119.15(10) 2_775 .
O6 Ce1 O7 74.76(10) 2_775 .
O3 Ce1 O7 74.25(10) . .
O2 Ce1 O1 118.48(10) 2_675 .
O4 Ce1 O1 76.97(10) 2_675 .
O8 Ce1 O1 72.91(9) 2_775 .
O6 Ce1 O1 140.55(10) 2_775 .
O3 Ce1 O1 75.22(10) . .
O7 Ce1 O1 141.18(10) . .
O2 Ce1 O5 142.95(10) 2_675 .
O4 Ce1 O5 140.51(9) 2_675 .
O8 Ce1 O5 73.68(10) 2_775 .
O6 Ce1 O5 116.58(10) 2_775 .
O3 Ce1 O5 73.27(9) . .
O7 Ce1 O5 76.36(10) . .
O1 Ce1 O5 72.30(9) . .
C1 O1 Ce1 105.9(2) . .
C1 O2 Ce1 171.8(3) . 2_675
C3 O3 Ce1 134.5(3) . .
C3 O4 Ce1 139.3(3) . 2_675
C5 O5 Ce1 109.4(3) . .
C5 O6 Ce1 173.5(3) . 2_775
C7 O7 Ce1 139.4(3) . .
C7 O8 Ce1 136.8(3) . 2_775
O1 C1 O2 127.4(4) . .
O1 C1 C2 114.9(4) . .
O2 C1 C2 117.6(4) . .
F2 C2 F3 107.1(4) . .
F2 C2 F1 107.7(4) . .
F3 C2 F1 107.1(4) . .
F2 C2 C1 109.9(4) . .
F3 C2 C1 111.8(4) . .
F1 C2 C1 113.0(4) . .
O4 C3 O3 130.1(4) . .
O4 C3 C4 115.8(4) . .
O3 C3 C4 114.0(4) . .
F6 C4 F4 106.9(4) . .
F6 C4 F5 107.5(4) . .
F4 C4 F5 107.3(4) . .
F6 C4 C3 112.4(4) . .
F4 C4 C3 112.7(4) . .
F5 C4 C3 109.8(4) . .
O6 C5 O5 127.3(4) . .
O6 C5 C6 117.4(4) . .
O5 C5 C6 115.2(4) . .
F8 C6 F9 107.7(4) . .
F8 C6 F7 107.3(4) . .
F9 C6 F7 106.2(4) . .
F8 C6 C5 113.1(4) . .
F9 C6 C5 110.2(4) . .
F7 C6 C5 112.0(4) . .
O7 C7 O8 130.8(4) . .
O7 C7 C8 115.0(4) . .
O8 C7 C8 114.3(4) . .
F10 C8 F11 124.4(7) . .
F10 C8 F12 113.1(6) . .
F11 C8 F12 76.1(6) . .
F12' C8 F10' 103.5(6) . .
F12' C8 F11' 129.2(6) . .
F10' C8 F11' 74.7(5) . .
F10 C8 C7 113.9(5) . .
F12' C8 C7 113.8(5) . .
F11 C8 C7 111.6(5) . .
F12 C8 C7 111.8(5) . .
F10' C8 C7 111.1(5) . .
F11' C8 C7 113.8(5) . .
C8 F11 F12 52.4(5) . .
C8 F12 F11 51.5(5) . .
C8 F10' F11' 52.8(5) . .
C8 F11' F10' 52.5(5) . .
C9 O9 H9 109.5 . .
C11 N1 C12 110.6(4) . .
C11 N1 C10 112.1(4) . .
C12 N1 C10 110.8(4) . .
C11 N1 H1 107.7 . .
C12 N1 H1 107.7 . .
C10 N1 H1 107.7 . .
O9 C9 C10 110.8(4) . .
O9 C9 H9A 109.5 . .
C10 C9 H9A 109.5 . .
O9 C9 H9B 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
N1 C10 C9 112.3(4) . .
N1 C10 H10A 109.1 . .
C9 C10 H10A 109.1 . .
N1 C10 H10B 109.1 . .
C9 C10 H10B 109.1 . .
H10A C10 H10B 107.9 . .
N1 C11 H11A 109.5 . .
N1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1 C12 H12A 109.5 . .
N1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O2 2.452(3) 2_675
Ce1 O4 2.470(3) 2_675
Ce1 O8 2.471(3) 2_775
Ce1 O6 2.473(3) 2_775
Ce1 O3 2.482(3) .
Ce1 O7 2.486(3) .
Ce1 O1 2.564(3) .
Ce1 O5 2.571(3) .
F1 C2 1.332(5) .
F2 C2 1.325(6) .
F3 C2 1.329(6) .
F4 C4 1.320(6) .
F5 C4 1.322(6) .
F6 C4 1.319(5) .
F7 C6 1.334(5) .
F8 C6 1.321(5) .
F9 C6 1.326(5) .
O1 C1 1.239(5) .
O2 C1 1.245(5) .
O2 Ce1 2.452(3) 2_675
O3 C3 1.254(5) .
O4 C3 1.238(5) .
O4 Ce1 2.470(3) 2_675
O5 C5 1.246(5) .
O6 C5 1.230(5) .
O6 Ce1 2.473(3) 2_775
O7 C7 1.238(5) .
O8 C7 1.242(5) .
O8 Ce1 2.471(3) 2_775
C1 C2 1.538(6) .
C3 C4 1.543(6) .
C5 C6 1.548(6) .
C7 C8 1.530(6) .
C8 F10 1.290(11) .
C8 F12' 1.324(10) .
C8 F11 1.328(11) .
C8 F12 1.344(10) .
C8 F10' 1.351(11) .
C8 F11' 1.357(10) .
F11 F12 1.646(10) .
F10' F11' 1.643(11) .
O9 C9 1.413(5) .
O9 H9 0.8200 .
N1 C11 1.487(6) .
N1 C12 1.488(6) .
N1 C10 1.508(6) .
N1 H1 0.9800 .
C9 C10 1.515(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9 O5 0.82 1.97 2.776(4) 168.3 1_556
N1 H1 O9 0.98 1.88 2.786(5) 152.1 2_666
C10 H10A F5 0.97 2.61 3.116(5) 112.9 2_666
C10 H10B F11' 0.97 2.32 3.274(9) 166.4 2_666
C11 H11A F11 0.96 2.62 3.495(10) 151.2 2_666
