#------------------------------------------------------------------------------
#$Date: 2016-02-14 04:40:26 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/07/4000786.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_4000786
loop_
_publ_author_name
'Hadermann, Joke'
'Abakumov, Artem M.'
'Turner, Stuart'
'Hafideddine, Zainab'
'Khasanova, Nellie R.'
'Antipov, Evgeny V.'
'Van Tendeloo, Gustaaf'
_publ_section_title
;
 Solving the Structure of Li Ion Battery Materials with Precession
 Electron Diffraction: Application to Li2CoPO4F
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3540
_journal_paper_doi               10.1021/cm201257b
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'Co F0 Li2 O5 P'
_chemical_formula_weight         183.8
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.452
_cell_length_b                   6.391
_cell_length_c                   10.874
_cell_measurement_temperature    293
_cell_volume                     726.369
_diffrn_ambient_temperature      293
_diffrn_radiation_source         'P n m a - %short symbol'
_diffrn_radiation_type           726.3693
_diffrn_radiation_wavelength     0.025
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    3.3601
_exptl_crystal_F_000             712
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    9.11
_refine_ls_goodness_of_fit_ref   8.82
_refine_ls_number_constraints    0
_refine_ls_number_parameters     28
_refine_ls_number_reflns         346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2440
_refine_ls_R_factor_gt           0.2421
_refine_ls_shift/su_max          0.0259
_refine_ls_shift/su_mean         0.0045
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2371
_refine_ls_wR_factor_ref         0.2371
_reflns_number_gt                326
_reflns_number_total             346
_reflns_threshold_expression     I>0\s(I)
_cod_data_source_file            cm201257b_si_002.cif
_cod_data_source_block           I
_cod_original_cell_volume        726.3693
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yb;-2zac'
_cod_original_formula_sum        'Co1 F0 Li2 O5 P1'
_cod_database_code               4000786
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Co1 Co 0 0 0 Uiso 0 4 1 d
Co2 Co 0 0 0.5 Uiso 0 4 1 d
F1 F 0.047(6) 0.75 0.877(4) Uiso 0 4 1 d
F2 F 0.872(5) 0.75 0.545(3) Uiso 0 4 1 d
Li1 Li 0.724(13) 0.963(11) 0.665(5) Uiso 0 8 1 d
Li2 Li 0.936(14) 0.75 0.729(9) Uiso 0 4 1 d
Li3 Li 0.244(19) 0.25 0.581(7) Uiso 0 4 1 d
Pra P 0.739(3) 0.75 0.9278(12) Uiso 0 4 1 d
O1ra O 0.800(3) 0.945 0.9833(12) Uiso 0 8 1 d
O3ra O 0.596(3) 0.75 0.9562(12) Uiso 0 4 1 d
O4ra O 0.759(3) 0.75 0.7885(12) Uiso 0 4 1 d
Pr2a P 0.008(3) 0.25 0.7470(13) Uiso 0 4 1 d
O21ra O -0.041(3) 0.445 0.6808(13) Uiso 0 8 1 d
O23ra O 0.154(3) 0.25 0.7466(12) Uiso 0 4 1 d
O24ra O -0.041(3) 0.25 0.8798(13) Uiso 0 4 1 d
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
0 1 1 13.22 154.39 2161.42 o
0 0 2 878.61 849.13 2122.83 o
0 2 0 152.85 810.53 1235.10 o
0 1 3 953.41 1891.25 1235.10 o
0 2 2 1313.69 1582.47 1080.71 o
0 0 4 2212.90 1389.49 1080.71 o
0 3 1 8.28 77.19 810.53 o
0 2 4 272.98 231.58 810.53 o
0 1 5 48.45 115.79 810.53 o
0 3 3 190.88 115.79 733.34 o
0 0 6 237.96 77.19 694.74 o
0 4 0 3117.25 2856.17 617.55 o
0 2 6 2133.91 2315.81 617.55 o
0 4 2 169.55 154.39 617.55 o
0 3 5 2.07 154.39 578.95 o
0 1 7 213.31 347.37 578.95 o
0 4 4 374.51 231.58 540.36 o
0 0 8 247.68 154.39 540.36 o
0 5 1 8.38 38.60 501.76 o
0 3 7 134.15 308.77 501.76 o
0 2 8 46.50 115.79 501.76 o
0 5 3 149.25 192.98 463.16 o
0 4 6 5.97 115.79 463.16 o
0 1 9 9.10 192.98 463.16 o
0 0 10 34.85 38.60 424.57 o
0 6 0 142.57 154.39 424.57 o
0 6 2 98.47 308.77 424.57 o
0 1 11 18.43 38.60 385.97 o
0 7 1 0.34 0.00 347.37 <
1 0 2 92.98 274.19 3.67 o
2 1 1 636.55 719.42 2.84 o
1 1 3 30.91 40.57 2.25 o
3 1 1 205.59 434.75 2.25 o
2 0 4 488.70 543.59 1.87 o
0 1 5 48.45 56.44 1.57 o
4 1 3 1.66 4.42 1.57 o
4 2 2 858.79 571.06 1.42 o
3 2 4 12.43 12.58 1.35 o
3 0 6 108.55 89.15 1.20 o
2 2 6 180.28 291.41 1.12 o
1 1 7 36.73 46.63 1.12 o
6 2 2 744.79 576.23 1.12 o
5 1 5 53.03 12.20 1.12 o
6 3 3 11.43 76.05 0.97 o
1 2 8 38.09 39.82 0.90 o
7 2 4 37.97 30.39 0.90 o
7 3 1 120.02 95.81 0.90 o
4 0 8 141.04 107.49 0.90 o
2 1 9 2.11 2.99 0.90 o
8 3 1 5.51 10.18 0.82 o
1 0 2 92.98 95.08 50.64 o
1 1 1 111.04 323.48 49.61 o
2 1 1 636.55 481.60 39.27 o
0 1 3 953.41 1220.54 33.07 o
2 0 4 488.70 688.30 25.84 o
2 2 2 844.21 1813.76 24.80 o
3 1 3 11.34 16.54 24.80 o
1 1 5 19.89 35.14 20.67 o
1 2 4 4.35 21.70 20.67 o
4 2 2 858.79 456.80 19.64 o
4 1 5 13.52 32.04 16.54 o
4 3 1 2.51 35.14 16.54 o
3 0 6 108.55 12.40 16.54 o
3 3 3 236.22 75.44 16.54 o
0 2 6 2133.91 1844.77 16.54 o
5 2 4 0.53 20.67 15.50 o
5 3 1 0.33 24.80 15.50 o
2 1 7 0.14 27.90 15.50 o
2 3 5 67.77 44.44 15.50 o
6 3 3 11.43 47.54 13.44 o
1 2 8 38.09 31.00 12.40 o
5 1 7 73.77 25.84 12.40 o
1 3 7 58.64 14.47 12.40 o
5 4 2 15.26 12.40 12.40 o
4 0 8 141.04 59.94 12.40 o
6 2 6 147.03 51.67 12.40 o
6 4 0 57.44 43.41 12.40 o
3 1 9 27.30 23.77 11.37 o
7 3 5 6.88 17.57 11.37 o
7 4 2 12.67 34.10 11.37 o
2 2 10 140.20 45.47 10.33 o
8 4 4 134.86 41.34 10.33 o
1 0 1 12.24 76.63 5900.86 o
0 0 2 878.61 1149.52 4214.90 o
2 0 0 1024.07 1226.15 4061.63 o
1 0 2 92.98 306.54 3755.09 o
2 0 1 0.25 76.63 3678.46 o
2 0 2 13.01 76.63 2912.11 o
1 0 3 5.41 153.27 2682.21 o
3 0 1 4.45 153.27 2605.57 o
2 0 3 5.99 76.63 2299.04 o
3 0 2 312.68 459.81 2299.04 o
0 0 4 2212.90 1609.32 2145.77 o
4 0 0 4031.76 3065.38 2069.13 o
1 0 4 448.14 689.71 2069.13 o
4 0 1 199.98 76.63 1992.50 o
3 0 3 4.45 76.63 1992.50 o
2 0 4 488.70 996.25 1915.86 o
4 0 2 161.71 76.63 1839.23 o
3 0 4 8.57 153.27 1685.96 o
4 0 3 59.21 153.27 1685.96 o
1 0 5 221.83 459.81 1685.96 o
5 0 1 247.81 459.81 1609.32 o
2 0 5 8.13 76.63 1532.69 o
5 0 2 3.47 76.63 1532.69 o
4 0 4 369.85 153.27 1456.06 o
3 0 5 314.57 459.81 1456.06 o
5 0 3 99.50 383.17 1456.06 o
0 0 6 237.96 153.27 1379.42 o
1 0 6 104.35 153.27 1379.42 o
6 0 0 62.18 229.90 1379.42 o
6 0 1 36.15 76.63 1379.42 o
2 0 6 102.01 613.08 1302.79 o
4 0 5 58.55 153.27 1302.79 o
6 0 2 8.80 229.90 1302.79 o
5 0 4 277.37 153.27 1302.79 o
3 0 6 108.55 153.27 1226.15 o
6 0 3 29.19 0.00 1226.15 <
1 0 7 107.59 383.17 1226.15 o
5 0 5 48.76 0.00 1149.52 <
4 0 6 179.48 153.27 1149.52 o
7 0 1 35.85 383.17 1149.52 o
2 0 7 74.75 76.63 1149.52 o
6 0 4 579.07 996.25 1149.52 o
7 0 2 76.20 76.63 1149.52 o
3 0 7 6.81 76.63 1072.88 o
7 0 3 4.02 76.63 1072.88 o
5 0 6 13.73 76.63 1072.88 o
6 0 5 1.06 0.00 1072.88 <
0 0 8 247.68 153.27 1072.88 o
1 0 8 17.60 306.54 1072.88 o
4 0 7 2.09 0.00 1072.88 <
7 0 4 9.90 0.00 996.25 <
8 0 0 265.36 153.27 996.25 o
2 0 8 372.09 459.81 996.25 o
8 0 1 5.15 76.63 996.25 o
8 0 2 91.37 153.27 996.25 o
3 0 8 14.61 76.63 996.25 o
6 0 6 142.19 383.17 996.25 o
5 0 7 20.62 76.63 996.25 o
7 0 5 15.60 76.63 996.25 o
8 0 3 50.75 76.63 996.25 o
4 0 8 141.04 153.27 919.61 o
1 0 9 84.77 229.90 919.61 o
8 0 4 213.28 153.27 919.61 o
2 0 9 2.43 76.63 919.61 o
9 0 1 12.73 153.27 919.61 o
6 0 7 21.35 76.63 919.61 o
9 0 2 0.95 0.00 919.61 <
3 0 9 0.16 153.27 919.61 o
5 0 8 16.31 76.63 919.61 o
8 0 5 18.60 0.00 842.98 <
9 0 3 14.97 76.63 842.98 o
4 0 9 38.30 76.63 842.98 o
1 0 10 8.64 76.63 842.98 o
9 0 4 0.09 76.63 842.98 o
2 0 10 46.78 153.27 842.98 o
10 0 1 0.22 0.00 842.98 <
3 0 10 1.35 153.27 766.35 o
10 0 2 221.06 76.63 766.35 o
10 0 3 0.08 76.63 766.35 o
4 0 10 148.57 153.27 766.35 o
10 0 4 226.49 153.27 766.35 o
2 0 11 14.30 0.00 766.35 <
3 0 11 27.64 76.63 766.35 o
11 0 2 3.44 0.00 766.35 <
11 0 3 3.81 0.00 689.71 <
1 0 2 92.98 183.47 2.47 o
2 1 2 62.39 67.79 1.66 o
2 2 0 453.45 331.13 1.36 o
1 2 2 347.47 373.63 1.31 o
1 1 4 125.47 139.95 1.26 o
2 0 4 488.70 419.86 1.26 o
3 2 2 84.64 178.38 1.11 o
0 2 4 272.98 254.17 1.01 o
3 1 4 9.72 25.28 1.06 o
2 3 2 187.38 173.34 0.91 o
1 3 4 0.09 2.87 0.81 o
2 1 6 14.68 4.63 0.86 o
4 2 4 305.28 204.82 0.81 o
3 0 6 108.55 113.11 0.81 o
4 3 2 3.29 7.71 0.81 o
1 2 6 8.94 5.54 0.81 o
4 1 6 6.56 3.32 0.76 o
3 4 2 32.35 59.02 0.71 o
4 4 0 549.39 402.24 0.65 o
2 4 4 153.07 122.73 0.65 o
5 3 4 2.84 15.06 0.65 o
3 1 8 2.71 19.24 0.65 o
5 4 2 15.26 21.40 0.60 o
2 2 8 12.85 33.89 0.60 o
1 3 8 21.81 29.01 0.55 o
6 5 2 10.67 3.42 0.50 o
0 0 2 878.61 825.46 888.96 o
3 1 1 205.59 396.86 476.23 o
0 0 4 2212.90 1603.30 444.48 o
3 1 2 16.23 15.87 428.61 o
3 1 3 11.34 15.87 380.98 o
3 1 4 9.72 63.50 333.36 o
0 0 6 237.96 142.87 301.61 o
3 1 5 12.59 15.87 285.74 o
3 1 6 9.61 15.87 253.99 o
6 2 0 481.90 476.23 253.99 o
6 2 1 11.21 0.00 238.11 <
6 2 2 744.79 1063.58 238.11 o
6 2 3 23.66 15.87 222.24 o
3 1 7 14.16 15.87 222.24 o
0 0 8 247.68 206.37 222.24 o
6 2 4 103.71 95.25 222.24 o
6 2 5 5.94 0.00 206.37 <
3 1 8 2.71 47.62 206.37 o
3 1 9 27.30 63.50 174.62 o
0 0 10 34.85 31.75 174.62 o
3 1 10 2.66 15.87 158.74 o
9 3 1 0.32 15.87 158.74 o
9 3 3 10.98 15.87 158.74 o
3 1 11 5.87 15.87 158.74 o
0 1 1 13.22 158.75 7.28 o
1 1 1 111.04 247.15 6.47 o
1 0 2 92.98 239.20 6.60 o
1 1 3 30.91 23.04 4.04 o
0 2 2 1313.69 800.47 3.64 o
2 1 3 19.78 7.82 3.64 o
2 2 2 844.22 659.24 3.23 o
2 0 4 488.70 524.75 3.37 o
1 3 1 8.49 15.90 2.70 o
1 2 4 4.35 17.25 2.70 o
2 3 1 7.61 10.92 2.56 o
2 1 5 81.61 82.88 2.56 o
0 3 3 190.88 150.12 2.43 o
3 2 4 12.43 26.95 2.43 o
3 1 5 12.59 30.86 2.43 o
3 3 3 236.22 365.06 2.16 o
3 0 6 108.55 147.70 2.16 o
2 4 0 281.63 249.17 2.02 o
1 4 2 24.88 24.12 2.02 o
2 2 6 180.28 179.63 2.02 o
1 3 5 13.45 54.04 2.02 o
3 4 2 32.35 36.52 1.89 o
3 1 7 14.16 42.04 1.89 o
0 4 4 374.51 216.56 1.75 o
4 2 6 629.11 568.68 1.89 o
4 3 5 18.85 18.06 1.75 o
2 5 1 119.27 183.00 1.62 o
2 3 7 86.10 179.23 1.62 o
4 4 4 86.58 108.08 1.62 o
3 5 1 30.20 56.19 1.62 o
3 2 8 39.04 49.05 1.62 o
4 5 3 0.00 11.72 1.48 o
3 3 9 0.00 11.32 1.35 o
0 0 2 878.61 422.09 56.76 o
1 1 1 111.04 319.92 49.54 o
1 1 2 7.81 26.83 39.22 o
1 1 3 30.91 22.70 30.96 o
2 2 0 453.45 785.36 27.86 o
0 0 4 2212.90 835.93 28.90 o
2 2 1 54.24 149.64 26.83 o
2 2 2 844.21 958.74 24.77 o
1 1 4 125.47 151.71 25.80 o
2 2 3 3.53 35.09 22.70 o
1 1 5 19.89 19.61 20.64 o
2 2 4 259.58 303.41 19.61 o
0 0 6 237.96 51.60 18.58 o
3 3 1 64.05 129.00 18.58 o
3 3 2 0.29 41.28 17.54 o
1 1 6 17.03 20.64 17.54 o
2 2 5 17.61 21.67 17.54 o
3 3 3 236.22 501.56 16.51 o
2 2 6 180.28 195.05 15.48 o
3 3 4 91.46 249.75 15.48 o
1 1 7 36.73 60.89 15.48 o
3 3 5 1.49 42.31 14.45 o
4 4 0 549.39 776.07 13.42 o
0 0 8 247.68 201.24 14.45 o
4 4 1 6.80 39.22 13.42 o
2 2 7 0.18 16.51 14.45 o
4 4 2 55.02 129.00 13.42 o
1 1 8 4.45 28.90 13.42 o
3 3 6 9.14 33.02 13.42 o
4 4 3 5.23 62.95 13.42 o
4 4 4 86.58 122.81 12.38 o
2 2 8 12.85 99.07 12.38 o
3 3 7 22.80 71.21 12.38 o
1 1 9 0.15 39.22 12.38 o
4 4 5 0.39 30.96 11.35 o
2 2 9 4.86 31.99 11.35 o
0 0 10 34.85 27.86 11.35 o
5 5 1 4.78 88.75 11.35 o
1 1 10 1.75 18.58 11.35 o
5 5 2 11.50 49.54 10.32 o
5 5 3 0.18 73.27 10.32 o
2 2 10 140.20 157.90 10.32 o
1 1 11 1.89 74.30 10.32 o
0 0 2 878.61 1000.59 1385.44 o
2 1 0 14.88 76.97 1051.91 o
2 1 1 636.55 1026.25 974.94 o
2 1 2 62.39 179.59 821.00 o
0 0 4 2212.90 1282.81 692.72 o
2 1 3 19.78 25.66 692.72 o
2 1 4 228.97 641.41 590.09 o
4 2 0 237.25 230.91 513.12 o
4 2 1 17.41 205.25 513.12 o
2 1 5 81.61 76.97 487.47 o
4 2 2 858.79 564.44 487.47 o
0 0 6 237.96 102.62 461.81 o
4 2 3 0.55 25.66 461.81 o
2 1 6 14.68 0.00 436.16 <
4 2 4 305.28 282.22 410.50 o
4 2 5 48.65 25.66 384.84 o
2 1 7 0.14 0.00 384.84 <
0 0 8 247.68 179.59 359.19 o
4 2 6 629.11 949.28 359.19 o
6 3 0 36.15 51.31 359.19 o
6 3 1 134.99 76.97 333.53 o
6 3 2 131.24 230.91 333.53 o
2 1 8 4.01 25.66 333.53 o
6 3 3 11.43 153.94 333.53 o
4 2 7 22.44 0.00 307.87 <
6 3 4 0.40 51.31 307.87 o
2 1 9 2.11 0.00 307.87 <
6 3 5 106.16 128.28 282.22 o
4 2 8 53.36 25.66 282.22 o
0 0 10 34.85 25.66 282.22 o
6 3 6 5.31 51.31 282.22 o
2 1 10 5.14 0.00 256.56 <
4 2 9 9.32 51.31 256.56 o
8 4 0 198.41 282.22 256.56 o
8 4 1 0.89 25.66 256.56 o
8 4 2 63.64 128.28 256.56 o
8 4 3 30.15 25.66 256.56 o
2 1 11 2.49 25.66 256.56 o
4 2 10 29.78 25.66 256.56 o
8 4 4 134.86 76.97 230.91 o
2 1 12 4.14 0.00 230.91 <
0 0 2 878.61 1402.58 748.95 o
0 0 4 2212.90 1974.50 381.28 o
0 0 6 237.96 149.79 245.11 o
6 1 0 106.08 40.85 231.49 o
6 1 1 292.43 422.13 231.49 o
6 1 2 1.27 108.94 217.88 o
6 1 3 29.36 13.62 204.26 o
6 1 4 85.49 340.43 204.26 o
0 0 8 247.68 272.35 190.64 o
6 1 5 131.57 40.85 190.64 o
6 1 6 1.27 68.09 163.41 o
0 0 10 34.85 40.85 149.79 o