#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:22:04 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233603 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/91/4349122.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_4349122
loop_
_publ_author_name
'Georgopoulou, Anastasia N.'
'Margiolaki, Irene'
'Psycharis, Vassilis'
'Boudalis, Athanassios K.'
_publ_section_title
;
Dynamic versus Static Character of the Magnetic Jahn-Teller Effect:
Magnetostructural Studies of
[Fe3O(O2CPh)6(py)3]ClO4·py.
;
_journal_issue 2
_journal_name_full 'Inorganic chemistry'
_journal_page_first 762
_journal_page_last 772
_journal_paper_doi 10.1021/acs.inorgchem.6b01912
_journal_volume 56
_journal_year 2017
_chemical_formula_sum 'C62 H50 Cl Fe3 N4 O17'
_chemical_formula_weight 1326.06
_space_group_crystal_system hexagonal
_space_group_IT_number 176
_space_group_name_Hall '-P 6c'
_space_group_name_H-M_alt 'P 63/m'
_atom_sites_solution_hydrogens difmap
_audit_creation_method SHELXL-2014/6
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 13.36800(10)
_cell_length_b 13.36800(10)
_cell_length_c 19.0237(2)
_cell_measurement_reflns_used 15428
_cell_measurement_temperature 90(2)
_cell_measurement_theta_max 22.2377
_cell_measurement_theta_min 1.7324
_cell_volume 2944.14(4)
_computing_cell_refinement 'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_data_collection 'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_data_reduction 'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 2014)'
_diffrn_ambient_temperature 90(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type 'KM6 SNBL, Onyx'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type synchrotron
_diffrn_radiation_wavelength 0.700
_diffrn_reflns_av_R_equivalents 0.0221
_diffrn_reflns_av_unetI/netI 0.0086
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 27
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_number 51699
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full 24.835
_diffrn_reflns_theta_max 29.991
_diffrn_reflns_theta_min 3.002
_diffrn_source synchrotron
_exptl_absorpt_coefficient_mu 0.811
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.50837
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.34.32a (release 01-07-2010 CrysAlis171 .NET)
(compiled Jul 1 2010,18:57:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.496
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description 'hexagonal plate'
_exptl_crystal_F_000 1362
_exptl_crystal_size_max 0.218
_exptl_crystal_size_mid 0.218
_exptl_crystal_size_min 0.045
_refine_diff_density_max 0.428
_refine_diff_density_min -0.313
_refine_diff_density_rms 0.047
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.041
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 208
_refine_ls_number_reflns 3038
_refine_ls_number_restraints 10
_refine_ls_restrained_S_all 1.040
_refine_ls_R_factor_all 0.0285
_refine_ls_R_factor_gt 0.0269
_refine_ls_shift/su_max 0.015
_refine_ls_shift/su_mean 0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.9427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0759
_refine_ls_wR_factor_ref 0.0783
_reflns_Friedel_coverage 0.000
_reflns_number_gt 2900
_reflns_number_total 3038
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ic6b01912_si_002.cif
_cod_data_source_block shelxl
_cod_original_cell_volume 2944.14(5)
_cod_database_code 4349122
_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
_shelx_res_file
;
TITL clair1 in space group P6(3)/m
CELL 0.70000 13.3680 13.3680 19.0237 90.000 90.000 120.000
ZERR 2.00 0.0001 0.0001 0.0002 0.000 0.000 0.000
LATT 1
SYMM - Y, X - Y, Z
SYMM - X + Y, - X, Z
SYMM - X, - Y, 1/2 + Z
SYMM Y, - X + Y, 1/2 + Z
SYMM X - Y, X, 1/2 + Z
SFAC C H CL FE N O
DISP C 0.00299 0.00156 6.145
DISP H 0.000000 0.00000 0.6200
DISP CL 0.145977 0.154379 609.0342
DISP Fe 0.34695 0.82439 3252.274
DISP N 0.00590 0.00319 12.582
DISP O 0.010497 0.00587 23.146
UNIT 124 100 2 6 8 34
OMIT -2.00 60.00
OMIT -3 5 8 ! 9006.76 20636.79 11.68 0.856 1.7
OMIT 0 0 14 ! 12980.58 28188.66 11.00 1.000 1.3
OMIT 0 1 4 ! 331.63 198.67 6.61 0.084 4.4
OMIT 0 2 5 ! 63.90 24.96 6.32 0.030 3.2
DFIX 1.43 CL1 O41 CL1 O42 CL1 O43 CL1 O44
DANG 2.3 O41 O42 O41 O43 O41 O44 O42 O43 O42 O44 O43 O44
EXYZ N11 C11
EXYZ N12 C12
EADP N11 C11
EADP N12 C12
FMAP 2
PLAN -20
ACTA
BOND $H
LIST 3
L.S. 4
TEMP -183.00
WGHT 0.045100 0.942700
FVAR 0.81086
FE1 4 0.212206 0.509312 0.250000 10.50000 0.01882 0.01842 =
0.01985 0.00000 0.00000 0.00919
N1 5 0.073189 0.328193 0.250000 10.50000 0.02160 0.02144 =
0.02712 0.00000 0.00000 0.01045
O1 6 0.333333 0.666667 0.250000 10.16667 0.01956 0.01956 =
0.02105 0.00000 0.00000 0.00978
O2 6 0.282421 0.457480 0.175075 11.00000 0.02587 0.02552 =
0.02751 -0.00543 0.00451 0.00855
O3 6 0.116056 0.529115 0.176290 11.00000 0.03013 0.02299 =
0.04750 0.00359 -0.01572 0.00970
C1 1 0.385078 0.494064 0.155755 11.00000 0.02562 0.02361 =
0.02092 -0.00205 -0.00211 0.01445
C2 1 0.406493 0.423011 0.104177 11.00000 0.02776 0.02426 =
0.02572 -0.00374 -0.00159 0.01560
C3 1 0.519422 0.454798 0.085468 11.00000 0.02877 0.03428 =
0.04365 -0.01125 -0.00210 0.01815
C4 1 0.538552 0.391412 0.034729 11.00000 0.03478 0.04088 =
0.05245 -0.01147 0.00312 0.02352
C5 1 0.446193 0.297631 0.002575 11.00000 0.04385 0.03839 =
0.04100 -0.01110 0.00139 0.02598
C6 1 0.333884 0.263890 0.022547 11.00000 0.03798 0.03138 =
0.03553 -0.01125 -0.00318 0.01762
C7 1 0.313963 0.326229 0.073776 11.00000 0.02918 0.02546 =
0.02817 -0.00428 -0.00097 0.01388
C8 1 0.029635 0.271290 0.189356 11.00000 0.02718 0.02608 =
0.03186 -0.00406 -0.00405 0.01045
C9 1 -0.057436 0.156619 0.187208 11.00000 0.03621 0.02841 =
0.05036 -0.01094 -0.00789 0.00816
C10 1 -0.101960 0.098837 0.250000 10.50000 0.03811 0.02261 =
0.06863 0.00000 0.00000 0.00347
PART -1
CL1 3 0.991308 0.986319 0.005450 10.16667 0.03459 0.03930 =
0.08351 -0.00059 0.00081 0.02394
O41 6 0.960303 0.912964 -0.053041 10.16667 0.06132 0.11770 =
0.04365 0.01199 0.00648 0.05233
O42 6 1.079354 0.982192 0.046434 10.16667 0.04335 0.11105 =
0.11109 -0.02746 -0.02624 0.04714
O43 6 0.895936 0.954255 0.052682 10.16667 0.01166 0.02938 =
0.03313 -0.01048 -0.00433 0.00429
O44 6 1.028967 1.102273 -0.014552 10.16667 0.13315 0.03256 =
0.18908 0.04391 0.10355 0.03387
PART 0
C11 1 0.653587 0.429017 0.250000 10.41667 0.14243 0.11361 =
0.07107 0.00000 0.00000 0.08273
H11 2 10.645351 10.494188 10.250000 10.41667 -1.20000
C12 1 0.559936 0.320503 0.250000 10.41667 0.11446 0.13089 =
0.08033 0.00000 0.00000 0.05465
H12 2 10.487783 10.312675 10.250000 10.41667 -1.20000
N11 5 0.653587 0.429017 0.250000 10.08333 0.14243 0.11361 =
0.07107 0.00000 0.00000 0.08273
N12 5 0.559936 0.320503 0.250000 10.08333 0.11446 0.13089 =
0.08033 0.00000 0.00000 0.05465
H3 2 0.581549 0.525268 0.104487 11.00000 0.04974
H4 2 0.617184 0.412085 0.022381 11.00000 0.05304
H5 2 0.461285 0.256522 -0.035089 11.00000 0.04653
H6 2 0.271914 0.201324 0.002271 11.00000 0.04075
H7 2 0.238807 0.304013 0.088062 11.00000 0.03281
H8 2 0.062017 0.312036 0.148251 11.00000 0.03088
H9 2 -0.083895 0.118729 0.144736 11.00000 0.05094
H10 2 -0.163356 0.021423 0.250000 10.50000 0.05722
HKLF 4
REM clair1 in space group P6(3)/m
REM R1 = 0.0269 for 2900 Fo > 4sig(Fo) and 0.0285 for all 3038 data
REM 208 parameters refined using 10 restraints
END
WGHT 0.0451 0.9402
REM Highest difference peak 0.428, deepest hole -0.313, 1-sigma level 0.047
Q1 1 0.3942 0.4553 0.1309 11.00000 0.05 0.43
Q2 1 0.0495 0.2990 0.2804 11.00000 0.05 0.38
Q3 1 0.3302 0.2982 0.0484 11.00000 0.05 0.37
Q4 1 0.3633 0.3771 0.0887 11.00000 0.05 0.37
Q5 1 -0.0124 0.2133 0.3092 11.00000 0.05 0.33
Q6 1 -0.0621 0.1202 0.2199 11.00000 0.05 0.31
Q7 1 0.5240 0.4209 0.0582 11.00000 0.05 0.31
Q8 1 1.0000 1.0000 0.0487 10.33333 0.05 0.30
Q9 1 0.7033 0.4933 0.2500 10.50000 0.05 0.27
Q10 1 0.3928 0.2821 0.0215 11.00000 0.05 0.27
Q11 1 0.4600 0.4346 0.0972 11.00000 0.05 0.27
Q12 1 0.5294 0.3541 0.0686 11.00000 0.05 0.24
Q13 1 0.1562 0.5502 0.3397 11.00000 0.05 0.24
Q14 1 0.6039 0.4172 0.2500 10.50000 0.05 0.23
Q15 1 0.4881 0.3499 0.0178 11.00000 0.05 0.23
Q16 1 0.1164 0.3832 0.2500 10.50000 0.05 0.23
Q17 1 0.4443 0.2593 0.0343 11.00000 0.05 0.22
Q18 1 0.1226 0.5463 0.2958 11.00000 0.05 0.22
Q19 1 0.3296 0.4744 0.3271 11.00000 0.05 0.21
Q20 1 0.6640 0.3905 0.2500 10.50000 0.05 0.20
;
_shelx_res_checksum 41304
_shelx_hkl_file
;
1 -2 0 1359.55 32.03
1 1 0 1296.68 30.08
-1 -1 0 1265.83 32.19
-1 2 0 1203.10 30.01
1 -3 0 1593.12 41.73
2 1 0 1646.60 38.76
-3 2 0 1595.84 39.67
-2 -1 0 1666.26 43.53
-2 -1 0 1615.18 39.62
-2 -1 0 1582.60 40.12
3 0 0 400.38 10.47
-3 3 0 401.61 10.08
0 -3 0 433.70 10.61
-3 3 0 428.72 10.38
0 -3 0 397.36 11.32
-3 0 0 411.50 10.63
-3 3 0 390.33 10.92
0 3 0 410.42 10.45
-3 0 0 417.80 11.09
0 3 0 420.59 10.36
-3 0 0 437.68 11.77
-4 5 0 49.226 1.780
-5 1 0 47.106 1.920
-5 1 0 45.376 1.320
-1 -4 0 50.296 1.790
-4 5 0 46.126 1.650
-4 5 0 47.246 1.500
5 -1 0 42.246 1.990
1 4 0 44.786 1.880
-5 1 0 49.886 2.050
-1 -4 0 43.956 2.270
1 4 0 46.556 1.820
4 -5 0 45.626 2.530
-5 1 0 43.046 1.860
-3 -2 0 3588.08 91.31
2 -5 0 3789.21 94.52
-4 -1 0 149.93 5.07
-5 4 0 160.67 4.79
-4 -1 0 145.07 4.73
-4 -1 0 147.07 5.22
-1 5 0 146.80 4.64
-5 4 0 148.75 4.52
-5 4 0 155.07 4.84
-1 5 0 151.05 4.57
4 1 0 158.67 4.86
1 -5 0 149.62 5.36
5 -4 0 156.87 4.58
-5 6 0 310.02 8.35
-6 1 0 290.84 8.82
-5 6 0 290.38 7.57
-6 1 0 280.55 8.07
-5 6 0 296.03 7.78
-6 1 0 280.36 7.37
-1 -5 0 296.25 7.90
1 5 0 290.61 8.05
1 5 0 290.56 7.96
-6 1 0 291.19 8.47
6 -1 0 293.82 8.10
-1 -5 0 279.79 8.79
5 -6 0 287.31 8.97
3 -6 0 6467.73 162.28
-2 6 0 3387.00 80.70
4 2 0 3533.42 82.32
-4 -2 0 3482.70 88.50
2 -6 0 3350.31 87.31
-6 4 0 3684.52 83.99
-4 -2 0 3356.06 93.18
-6 4 0 3374.26 84.22
-2 6 0 3453.47 82.99
-1 6 0 529.62 13.74
-5 -1 0 546.86 15.63
-5 -1 0 531.48 14.61
6 -5 0 570.17 13.68
-6 5 0 560.63 14.41
-5 -1 0 532.70 14.09
5 1 0 562.57 14.06
-6 5 0 528.98 13.81
-6 5 0 551.23 15.03
1 -6 0 516.42 15.33
-1 6 0 539.22 14.00
-6 0 0 363.52 9.74
0 -6 0 356.31 9.16
-6 6 0 339.46 9.12
-6 0 0 353.04 9.97
0 6 0 346.80 9.42
-6 6 0 358.24 9.63
-6 6 0 351.50 9.61
6 0 0 347.35 9.66
6 -6 0 352.21 10.97
0 -6 0 364.48 10.71
-6 0 0 349.08 10.61
0 6 0 351.42 9.61
-7 1 0 842.36 22.71
1 6 0 833.11 21.13
6 -7 0 821.42 22.67
-6 7 0 829.55 21.10
-6 7 0 834.48 20.57
-7 1 0 814.23 21.26
7 -1 0 842.08 21.21
-1 -6 0 847.90 23.50
-1 -6 0 820.33 22.66
-6 7 0 873.89 22.69
-7 1 0 843.61 21.03
-7 1 0 850.59 23.66
-1 -6 0 843.02 21.30
1 6 0 850.53 21.33
-2 -5 0 1384.97 37.13
-2 -5 0 1367.75 34.06
7 -2 0 1360.37 33.02
2 5 0 1346.79 33.04
-2 -5 0 1324.06 35.87
-7 2 0 1368.10 33.55
2 5 0 1359.82 33.16
-7 2 0 1357.97 36.96
-5 7 0 1291.99 33.46
-7 2 0 1336.88 33.90
-5 7 0 1408.34 36.49
-5 7 0 1378.38 32.72
5 -7 0 1366.48 35.62
-3 -4 0 243.44 7.73
-3 -4 0 247.35 7.85
-7 3 0 242.95 7.58
-4 7 0 249.45 6.49
-4 7 0 246.86 6.76
3 4 0 252.97 7.07
4 -7 0 239.51 7.92
-7 3 0 230.14 7.02
7 -3 0 249.12 7.05
-3 -4 0 261.36 7.07
3 4 0 240.41 7.15
-4 -3 0 1453.17 36.95
-7 4 0 1449.90 36.77
4 3 0 1449.61 36.36
-3 7 0 1517.59 36.28
-7 4 0 1570.12 36.77
-7 4 0 1459.40 40.29
3 -7 0 1516.34 39.32
4 3 0 1467.58 36.98
-4 -3 0 1388.48 37.91
7 -4 0 1507.87 36.12
-4 -3 0 1459.62 40.82
-3 7 0 1538.18 35.31
-1 7 0 2225.93 45.50
-6 -1 0 2186.31 48.06
7 -6 0 2289.19 44.69
-7 6 0 2259.66 46.98
-7 6 0 2171.99 45.45
-1 7 0 2175.72 44.89
-7 6 0 2238.98 50.10
0 7 0 109.60 3.98
0 7 0 114.31 3.95
0 -7 0 117.75 3.54
7 -7 0 140.31 4.16
-7 7 0 117.75 3.65
-7 7 0 119.57 3.84
-7 0 0 116.91 4.45
0 -7 0 117.48 4.83
-7 0 0 112.94 4.21
-7 7 0 116.26 3.93
7 0 0 119.46 4.27
-7 0 0 120.53 4.11
-7 8 0 737.78 18.48
-8 1 0 691.08 20.69
-7 8 0 723.07 18.48
8 -1 0 728.26 18.79
-1 -7 0 724.33 18.57
-1 -7 0 743.96 20.91
-8 1 0 726.44 18.87
-7 8 0 756.41 19.98
-8 1 0 688.42 18.12
-8 1 0 747.56 20.00
7 -8 0 733.00 20.31
1 7 0 737.95 19.03
-1 -7 0 716.14 20.29
1 7 0 722.94 18.65
6 -8 0 1067.24 29.51
-8 2 0 1086.87 27.93
-8 2 0 1268.16 30.59
-6 8 0 1152.71 29.68
2 6 0 1108.88 27.48
8 -2 0 1074.77 27.34
-2 -6 0 1101.20 27.93
-6 8 0 1119.41 27.22
2 6 0 1092.94 27.42
-6 8 0 1091.46 27.26
-2 -6 0 1108.30 30.58
-8 2 0 1062.35 27.22
-2 -6 0 1071.10 29.73
-5 8 0 2574.87 62.21
-8 3 0 2667.35 70.01
-8 3 0 2507.76 62.63
8 -3 0 2560.56 61.85
-3 -5 0 2639.54 69.94
-3 -5 0 2654.85 64.26
3 5 0 2537.32 62.14
-8 3 0 2455.94 62.91
-3 -5 0 2520.10 65.48
5 -8 0 2538.41 64.69
3 5 0 2492.30 62.43
-4 8 0 1097.40 27.09
-4 8 0 1103.66 26.37
8 -4 0 1118.57 27.23
-4 -4 0 1088.85 30.49
-4 -4 0 1046.47 28.47
-8 4 0 1063.59 27.36
-4 -4 0 1098.90 27.70
4 -8 0 1037.07 29.55
4 4 0 1145.47 27.42
4 4 0 1098.95 27.67
-8 4 0 1100.96 30.38
-5 -3 0 1213.54 28.63
5 3 0 1210.17 26.89
5 3 0 1227.89 26.79
-8 5 0 1280.98 29.69
-3 8 0 1236.29 26.65
8 -5 0 1205.33 26.28
-5 -3 0 1240.55 30.06
-8 5 0 1286.05 26.87
-3 8 0 1205.29 25.87
-8 5 0 1192.30 26.60
-8 6 0 2073.70 56.12
-6 -2 0 2440.29 53.40
6 2 0 2092.60 51.42
-8 6 0 2031.89 51.28
8 -6 0 2123.80 51.05
-8 6 0 2091.61 52.20
-6 -2 0 2061.50 51.39
-2 8 0 1931.93 50.69
6 2 0 2026.56 50.28
-2 8 0 2092.89 49.62
2 -8 0 2050.65 52.92
-6 -2 0 2049.66 57.65
7 1 0 1281.03 32.06
-1 8 0 1229.18 31.72
-7 -1 0 1298.94 36.33
8 -7 0 1300.69 31.57
-7 -1 0 1267.58 32.39
1 -8 0 1264.53 34.64
-8 7 0 1276.77 32.29
-1 8 0 1256.79 31.75
-8 7 0 1286.52 32.92
-8 7 0 1212.55 32.52
-7 -1 0 1428.48 33.95
8 -8 0 154.29 4.68
0 -8 0 138.45 5.65
0 -8 0 137.03 4.12
-8 0 0 137.80 5.01
8 0 0 139.81 4.95
-8 8 0 137.16 4.28
8 -8 0 121.90 5.50
-8 0 0 139.31 5.20
-8 8 0 144.45 4.56
-8 8 0 134.77 4.71
0 8 0 138.10 4.67
0 8 0 142.95 4.74
-8 0 0 137.65 4.81
-1 -8 0 77.284 3.620
-8 9 0 86.953 3.260
9 -1 0 77.344 3.440
-9 1 0 83.103 3.380
-9 1 0 67.104 2.120
-8 9 0 81.233 2.670
8 -9 0 93.912 4.500
-9 1 0 85.123 3.460
-8 9 0 81.563 3.100
-1 -8 0 82.103 2.930
-1 -8 0 82.643 4.100
1 8 0 75.304 3.170
-9 1 0 83.633 3.580
1 8 0 80.763 3.320
9 -3 0 413.23 11.34
-3 -6 0 394.11 12.31
-6 9 0 415.23 10.90
-3 -6 0 423.82 11.38
3 6 0 386.84 11.26
-9 3 0 409.86 12.36
-9 3 0 404.69 11.24
-9 3 0 402.36 11.33
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2 -8 -11 2012.95 48.23
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2 -8 -11 1986.08 53.28
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2 -8 11 2082.39 56.47
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1 -5 -30 1.0599 2.6298
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-4 -1 30 -1.100 1.210
-1 5 -30 -2.250 1.610
1 -5 30 -0.6799 1.3299
-5 4 -30 -2.660 3.370
4 1 -30 -0.4700 2.1498
4 1 30 -2.130 1.940
5 -4 -30 -1.340 2.720
-5 4 -30 1.3599 1.5899
-4 -1 -30 1.2599 2.1198
-1 5 -30 -3.170 3.640
5 -5 -30 88.243 7.369
-5 5 -30 97.552 5.080
5 0 30 88.923 5.580
0 -5 -30 98.682 5.770
-5 0 -30 103.28 5.32
0 5 -30 97.192 5.130
5 0 -30 103.26 5.70
5 -5 -30 88.593 5.760
-5 0 30 94.112 4.480
5 -5 30 87.263 4.790
0 -5 30 93.032 4.390
-5 5 -30 90.013 6.489
-5 6 -30 60.465 3.930
-1 -5 30 57.465 3.400
-5 6 -30 60.385 5.400
5 -6 -30 45.126 5.270
-6 1 30 53.386 3.340
5 -6 -30 58.875 4.750
-1 -5 -30 59.135 4.520
1 5 -30 59.385 4.130
5 -6 30 50.806 3.680
6 -1 30 60.955 4.470
6 -1 -30 60.375 4.630
6 -2 30 44.636 3.870
4 -6 -30 30.937 4.810
4 -6 -30 40.807 4.120
-6 2 -30 40.397 3.460
-6 2 30 41.297 3.010
2 4 -30 44.456 3.680
4 -6 30 50.406 3.510
-4 6 -30 38.587 4.870
-2 -4 -30 50.376 4.360
-2 -4 30 41.857 2.890
-4 6 -30 47.836 3.520
6 -2 -30 49.346 4.100
3 -6 -30 0.6799 2.9998
3 3 -30 -7.439 2.560
-3 -3 30 -0.8499 1.1499
-3 -3 -30 -1.590 2.620
3 -6 30 2.3898 1.7899
-6 3 30 -2.870 1.440
-6 3 -30 4.0297 1.8798
6 -3 -30 -3.760 3.110
-3 6 -30 3.5797 3.4597
-3 6 -30 -2.240 1.460
6 -3 30 0.5400 1.4899
-6 4 -30 15.879 2.400
6 -4 -30 11.629 3.390
4 2 -30 19.778 2.840
-2 6 -30 14.489 4.210
-6 4 -30 13.569 3.550
-2 6 -30 14.509 2.200
6 -4 30 16.559 2.560
2 -6 -30 13.239 3.460
-4 -2 -30 13.209 2.650
-4 -2 30 11.879 1.780
2 -6 30 14.859 2.250
-6 4 30 10.739 1.810
6 -5 -30 6.3795 3.3297
-5 -1 -30 3.0597 2.2698
-1 6 -30 8.1993 4.3596
-6 5 -30 2.3998 3.1497
-5 -1 30 2.8898 1.3299
5 1 30 3.4497 1.8598
-6 5 30 3.4897 2.7298
1 -6 30 2.9798 1.7099
6 -5 30 3.3897 1.8798
-6 5 -30 3.1497 1.6799
-1 6 -30 3.1497 1.5599
1 -6 -30 3.3097 2.8498
6 0 30 10.069 2.210
-6 6 -30 7.9893 3.2997
0 -6 -30 8.5793 3.4797
6 -6 -30 8.6293 2.9398
0 6 -30 7.0694 2.0198
6 -6 -30 8.7793 3.2397
-1 -6 -30 41.837 4.500
7 -1 30 47.156 3.880
6 -7 -30 40.507 4.580
6 -7 -30 39.667 4.950
5 -7 -30 63.785 5.940
-5 7 -30 65.005 5.780
5 -7 -30 61.145 5.080
-2 -5 -30 67.844 5.090
7 -2 30 66.904 4.590
5 -7 30 57.055 3.990
-4 7 -30 -0.4900 1.5499
7 -3 30 3.5797 1.7599
4 -7 -30 3.1597 2.5898
4 -7 30 5.5695 2.1798
-4 7 -30 1.0299 3.7697
-3 -4 -30 2.2798 2.7598
4 -7 -30 -4.090 3.260
-3 7 -30 12.409 2.230
-3 7 -30 10.719 4.360
3 -7 30 14.129 2.340
7 -4 30 14.569 2.430
3 -7 -30 9.6592 3.6697
7 -4 -30 8.1993 2.9798
7 -5 -30 172.84 7.84
-2 7 -30 169.95 9.23
2 -7 -30 170.18 8.03
-7 5 30 152.26 7.62
-7 6 30 44.026 4.120
1 -7 -30 49.776 4.690
7 -6 -30 47.636 5.050
6 1 30 52.006 4.110
-1 7 -30 47.426 5.760
7 -7 -30 89.153 5.960
5 -8 -30 59.805 5.830
0 0 31 2.3798 1.8498
0 0 -31 -0.4400 1.8398
1 -1 31 81.383 4.430
-1 0 31 84.763 4.370
0 1 31 89.193 4.590
0 -1 31 84.403 4.470
1 -1 -31 87.723 5.080
-1 1 -31 93.172 5.110
0 -1 -31 99.842 5.380
1 0 31 80.793 4.430
0 1 -31 96.232 5.170
1 0 -31 85.653 5.020
-1 1 31 84.703 4.440
-1 0 -31 92.762 5.020
1 1 31 39.447 3.290
1 -2 31 47.406 3.300
1 1 -31 44.266 3.700
-1 -1 -31 49.326 3.890
-2 1 31 47.136 3.220
2 -1 -31 47.336 3.960
-2 1 -31 53.656 3.960
1 -2 -31 48.996 4.100
2 -1 31 44.516 4.250
2 -1 31 44.836 3.460
-1 2 -31 49.436 3.610
-1 -1 31 42.256 3.090
-1 2 31 47.146 3.350
-2 0 31 2.4498 1.4399
-2 2 31 1.7599 1.5899
0 -2 31 3.1397 1.7799
2 0 31 -0.3300 1.8898
2 0 -31 -0.6699 1.8198
0 2 -31 3.7497 1.7499
2 -2 -31 1.6499 2.4398
0 2 31 2.4198 1.6999
0 -2 -31 1.8498 2.4598
-2 2 -31 2.3998 1.6599
-2 0 -31 1.2199 1.8998
2 0 31 2.0998 1.8998
-2 2 -31 4.1097 3.9297
2 -2 31 2.8198 1.9698
3 -1 -31 -1.280 2.330
-2 3 31 -2.630 1.750
1 2 -31 0.4500 1.7899
-2 3 -31 -3.190 4.000
2 -3 31 -0.5000 1.7999
-1 -2 31 -1.600 1.550
3 -1 31 -1.870 1.860
2 -3 -31 0.0000 2.4998
-3 1 -31 -1.610 2.040
-3 1 31 -0.8899 1.4399
-1 -2 -31 -0.4700 2.3998
-2 3 -31 -1.970 1.740
3 -1 31 -1.870 2.170
-2 -1 31 1.8998 1.4899
-3 2 31 0.8199 1.3999
3 -2 31 0.6999 1.9198
2 1 -31 0.6999 2.0998
-1 3 -31 0.0600 1.6799
-3 2 -31 -0.6899 1.9298
2 1 31 -1.680 2.130
3 -2 -31 0.6000 2.4598
1 -3 31 4.0697 1.6599
1 -3 -31 -0.8799 2.6498
-2 -1 -31 1.3099 1.9098
3 -2 31 0.7099 1.5099
-3 3 -31 12.949 4.560
3 -3 -31 16.229 3.170
0 -3 31 14.249 2.050
3 0 31 12.309 2.500
3 0 31 15.319 2.730
-3 3 31 15.829 2.170
0 -3 -31 13.059 3.030
3 -3 31 17.569 2.460
4 -1 31 62.505 4.780
3 -4 31 62.085 3.890
3 -4 -31 63.665 4.860
4 -1 31 59.315 4.140
-1 -3 -31 71.904 4.790
-3 4 -31 65.985 6.149
2 -4 31 18.378 2.570
4 -2 31 11.779 2.590
-2 4 -31 14.579 4.700
2 -4 -31 18.118 3.390
4 -2 31 14.009 2.490
4 -3 31 7.9593 2.2098
4 -3 -31 1.4599 2.8098
4 -3 31 4.4796 2.2298
1 -4 31 3.4697 1.7399
1 -4 -31 2.7198 2.8198
-4 3 -31 8.2293 4.2496
4 0 31 0.3200 1.5299
0 -4 -31 -3.560 2.600
-4 4 -31 0.0300 3.9797
4 -4 31 0.7199 1.9898
-4 5 -31 110.47 7.40
4 -5 31 111.01 5.34
5 -1 31 105.70 6.17
5 -2 31 1.9098 1.5599
3 -5 31 -0.9899 2.0098
3 -5 -31 3.5897 2.9998
-3 5 -31 -1.120 4.290
2 -5 -31 21.168 3.470
5 -3 31 21.418 2.890
-2 5 -31 20.578 4.990
5 0 31 2.1098 1.6199
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 68694
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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_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
Fe1 Fe 0.21221(2) 0.50931(2) 0.2500 0.01908(7) Uani 1 2 d S T P . .
N1 N 0.07319(10) 0.32819(10) 0.2500 0.0235(2) Uani 1 2 d S T P . .
O1 O 0.3333 0.6667 0.2500 0.0201(3) Uani 1 6 d S T P . .
O2 O 0.28242(6) 0.45748(6) 0.17508(4) 0.02821(16) Uani 1 1 d . . . . .
O3 O 0.11606(7) 0.52912(7) 0.17629(5) 0.03513(19) Uani 1 1 d . . . . .
C1 C 0.38508(8) 0.49406(8) 0.15576(5) 0.02243(17) Uani 1 1 d . . . . .
C2 C 0.40649(9) 0.42301(8) 0.10418(5) 0.02476(18) Uani 1 1 d . . . . .
C3 C 0.51942(10) 0.45480(10) 0.08547(7) 0.0345(2) Uani 1 1 d . . . . .
C4 C 0.53855(11) 0.39141(12) 0.03473(8) 0.0407(3) Uani 1 1 d . . . . .
C5 C 0.44619(12) 0.29763(11) 0.00257(7) 0.0387(3) Uani 1 1 d . . . . .
C6 C 0.33388(11) 0.26389(10) 0.02255(7) 0.0348(2) Uani 1 1 d . . . . .
C7 C 0.31396(9) 0.32623(9) 0.07378(6) 0.02750(19) Uani 1 1 d . . . . .
C8 C 0.02963(9) 0.27129(9) 0.18936(6) 0.0296(2) Uani 1 1 d . . . . .
C9 C -0.05744(11) 0.15662(11) 0.18721(8) 0.0419(3) Uani 1 1 d . . . . .
C10 C -0.10196(18) 0.09884(15) 0.2500 0.0483(5) Uani 1 2 d S T P . .
Cl1 Cl 0.9913(18) 0.9863(14) 0.0054(12) 0.050(2) Uani 0.1667 1 d D . P A -1
O41 O 0.960(3) 0.9130(19) -0.0530(12) 0.071(6) Uani 0.1667 1 d D . P A -1
O42 O 1.0794(16) 0.982(2) 0.0464(13) 0.085(8) Uani 0.1667 1 d D . P A -1
O43 O 0.8959(7) 0.9543(12) 0.0527(7) 0.027(2) Uani 0.1667 1 d D . P A -1
O44 O 1.0290(19) 1.1023(8) -0.0146(12) 0.122(8) Uani 0.1667 1 d D . P A -1
C11 C 0.6536(5) 0.4290(4) 0.2500 0.1007(13) Uani 0.8333 2 d S T P . .
H11 H 0.6454 0.4942 0.2500 0.121 Uiso 0.8333 2 d S U P . .
C12 C 0.5599(5) 0.3205(6) 0.2500 0.1115(14) Uani 0.8333 2 d S T P . .
H12 H 0.4878 0.3127 0.2500 0.134 Uiso 0.8333 2 d S U P . .
N11 N 0.6536(5) 0.4290(4) 0.2500 0.1007(13) Uani 0.1667 2 d S T P . .
N12 N 0.5599(5) 0.3205(6) 0.2500 0.1115(14) Uani 0.1667 2 d S T P . .
H3 H 0.5815(16) 0.5253(16) 0.1045(10) 0.050(5) Uiso 1 1 d . . . . .
H4 H 0.6172(17) 0.4121(18) 0.0224(11) 0.053(5) Uiso 1 1 d . . . . .
H5 H 0.4613(17) 0.2565(16) -0.0351(10) 0.047(5) Uiso 1 1 d . . . . .
H6 H 0.2719(16) 0.2013(16) 0.0023(8) 0.041(4) Uiso 1 1 d . . . . .
H7 H 0.2388(14) 0.3040(13) 0.0881(8) 0.033(4) Uiso 1 1 d . . . . .
H8 H 0.0620(13) 0.3120(13) 0.1483(8) 0.031(4) Uiso 1 1 d . . . . .
H9 H -0.0839(16) 0.1187(16) 0.1447(10) 0.051(5) Uiso 1 1 d . . . . .
H10 H -0.163(3) 0.021(2) 0.2500 0.057(8) Uiso 1 2 d S . P . .
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
Fe1 0.01882(10) 0.01842(10) 0.01985(11) 0.000 0.000 0.00919(7)
N1 0.0216(5) 0.0214(5) 0.0271(5) 0.000 0.000 0.0105(4)
O1 0.0196(4) 0.0196(4) 0.0210(7) 0.000 0.000 0.0098(2)
O2 0.0259(3) 0.0255(3) 0.0275(3) -0.0054(3) 0.0045(3) 0.0086(3)
O3 0.0301(4) 0.0230(3) 0.0475(5) 0.0036(3) -0.0157(3) 0.0097(3)
C1 0.0256(4) 0.0236(4) 0.0209(4) -0.0020(3) -0.0021(3) 0.0145(3)
C2 0.0278(4) 0.0243(4) 0.0257(4) -0.0037(3) -0.0016(3) 0.0156(4)
C3 0.0288(5) 0.0343(5) 0.0437(6) -0.0112(5) -0.0021(4) 0.0181(4)
C4 0.0348(6) 0.0409(6) 0.0525(7) -0.0115(5) 0.0031(5) 0.0235(5)
C5 0.0438(6) 0.0384(6) 0.0410(6) -0.0111(5) 0.0014(5) 0.0260(5)
C6 0.0380(6) 0.0314(5) 0.0355(5) -0.0113(4) -0.0032(4) 0.0176(5)
C7 0.0292(5) 0.0255(4) 0.0282(4) -0.0043(4) -0.0010(4) 0.0139(4)
C8 0.0272(4) 0.0261(4) 0.0319(5) -0.0041(4) -0.0040(4) 0.0105(4)
C9 0.0362(6) 0.0284(5) 0.0504(7) -0.0109(5) -0.0079(5) 0.0082(4)
C10 0.0381(9) 0.0226(7) 0.0686(13) 0.000 0.000 0.0035(6)
Cl1 0.035(8) 0.039(6) 0.084(6) -0.001(3) 0.001(6) 0.024(5)
O41 0.061(10) 0.118(14) 0.044(8) 0.012(9) 0.006(6) 0.052(11)
O42 0.043(7) 0.111(17) 0.111(16) -0.027(13) -0.026(8) 0.047(10)
O43 0.012(2) 0.029(5) 0.033(5) -0.010(4) -0.004(2) 0.004(3)
O44 0.133(13) 0.033(5) 0.19(2) 0.044(8) 0.104(17) 0.034(7)
C11 0.142(4) 0.114(3) 0.071(2) 0.000 0.000 0.083(4)
C12 0.114(4) 0.131(4) 0.080(3) 0.000 0.000 0.055(3)
N11 0.142(4) 0.114(3) 0.071(2) 0.000 0.000 0.083(4)
N12 0.114(4) 0.131(4) 0.080(3) 0.000 0.000 0.055(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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'
Cl Cl 0.1460 0.1544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3470 0.8244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 '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
O1 Fe1 O3 95.80(2) . 10_556
O1 Fe1 O3 95.80(2) . .
O3 Fe1 O3 88.63(6) 10_556 .
O1 Fe1 O2 95.44(2) . .
O3 Fe1 O2 168.73(3) 10_556 .
O3 Fe1 O2 89.44(4) . .
O1 Fe1 O2 95.44(2) . 10_556
O3 Fe1 O2 89.44(4) 10_556 10_556
O3 Fe1 O2 168.73(3) . 10_556
O2 Fe1 O2 90.29(5) . 10_556
O1 Fe1 N1 179.87(3) . .
O3 Fe1 N1 84.30(3) 10_556 .
O3 Fe1 N1 84.30(3) . .
O2 Fe1 N1 84.46(3) . .
O2 Fe1 N1 84.46(3) 10_556 .
C8 N1 C8 118.31(13) . 10_556
C8 N1 Fe1 120.85(6) . .
C8 N1 Fe1 120.85(6) 10_556 .
Fe1 O1 Fe1 120.0 2_665 .
Fe1 O1 Fe1 120.0 2_665 3_565
Fe1 O1 Fe1 120.0 . 3_565
C1 O2 Fe1 132.75(6) . .
C1 O3 Fe1 132.97(7) 3_565 .
O3 C1 O2 124.81(9) 2_665 .
O3 C1 C2 117.54(9) 2_665 .
O2 C1 C2 117.65(8) . .
C7 C2 C3 120.04(9) . .
C7 C2 C1 120.10(9) . .
C3 C2 C1 119.85(9) . .
C4 C3 C2 119.51(11) . .
C4 C3 H3 121.7(11) . .
C2 C3 H3 118.4(11) . .
C5 C4 C3 120.37(11) . .
C5 C4 H4 119.8(12) . .
C3 C4 H4 119.8(12) . .
C4 C5 C6 120.19(11) . .
C4 C5 H5 119.2(12) . .
C6 C5 H5 120.6(12) . .
C5 C6 C7 119.80(11) . .
C5 C6 H6 121.2(11) . .
C7 C6 H6 119.0(11) . .
C6 C7 C2 120.02(10) . .
C6 C7 H7 120.7(10) . .
C2 C7 H7 119.3(10) . .
N1 C8 C9 122.54(12) . .
N1 C8 H8 116.7(9) . .
C9 C8 H8 120.8(9) . .
C10 C9 C8 118.71(13) . .
C10 C9 H9 120.5(11) . .
C8 C9 H9 120.7(11) . .
C9 C10 C9 119.20(16) 10_556 .
C9 C10 H10 120.39(8) 10_556 .
C9 C10 H10 120.39(8) . .
O41 Cl1 O44 111.7(18) . .
O41 Cl1 O42 111(2) . .
O44 Cl1 O42 109.7(19) . .
O41 Cl1 O43 112.3(18) . .
O44 Cl1 O43 105.7(16) . .
O42 Cl1 O43 105.7(14) . .
C12 C11 N12 118.1 . 3_665
C12 C11 C12 118.1(6) . 3_665
N12 C11 C12 0.0 3_665 3_665
C12 C11 H11 121.4(6) . .
N12 C11 H11 120.5(6) 3_665 .
C12 C11 H11 120.5(6) 3_665 .
C11 C12 N11 121.9 . 2_655
C11 C12 C11 121.9(6) . 2_655
N11 C12 C11 0.0 2_655 2_655
C11 C12 H12 118.4(7) . .
N11 C12 H12 119.7(7) 2_655 .
C11 C12 H12 119.7(7) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.90804(18) .
Fe1 O3 2.0071(8) 10_556
Fe1 O3 2.0072(8) .
Fe1 O2 2.0107(7) .
Fe1 O2 2.0108(7) 10_556
Fe1 N1 2.1946(12) .
N1 C8 1.3438(12) .
N1 C8 1.3438(12) 10_556
O1 Fe1 1.90799(18) 2_665
O1 Fe1 1.90809(18) 3_565
O2 C1 1.2595(12) .
O3 C1 1.2592(12) 3_565
C1 O3 1.2593(12) 2_665
C1 C2 1.4896(13) .
C2 C7 1.3921(14) .
C2 C3 1.3945(15) .
C3 C4 1.3899(16) .
C3 H3 0.962(19) .
C4 C5 1.3865(18) .
C4 H4 0.97(2) .
C5 C6 1.3873(18) .
C5 H5 0.983(18) .
C6 C7 1.3918(14) .
C6 H6 0.917(18) .
C7 H7 0.934(16) .
C8 C9 1.3864(15) .
C8 H8 0.927(15) .
C9 C10 1.3850(18) .
C9 H9 0.925(19) .
C10 C9 1.3849(18) 10_556
C10 H10 0.95(3) .
Cl1 O41 1.402(17) .
Cl1 O44 1.421(15) .
Cl1 O42 1.436(18) .
Cl1 O43 1.439(17) .
C11 C12 1.362(7) .
C11 N12 1.362(6) 3_665
C11 C12 1.362(6) 3_665
C11 H11 0.931(4) .
C12 N11 1.362(6) 2_655
C12 C11 1.362(6) 2_655
C12 H12 0.917(6) .