#------------------------------------------------------------------------------
#$Date: 2013-11-06 11:32:28 +0200 (Wed, 06 Nov 2013) $
#$Revision: 89533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/54/2105496.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2105496
loop_
_publ_author_name
'Birsa \<Celi\<c, Tadeja'
'Jagli\<ci\<c, Zvonko'
'Lazar, Karoly'
'Zabukovec Logar, Nata\<sa'
_publ_section_title
;
 Structure and magnetic properties of a new iron(II) citrate coordination
 polymer
;
_journal_coeditor_code           BP5057
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              490
_journal_page_last               495
_journal_paper_doi               10.1107/S2052519213023713
_journal_volume                  69
_journal_year                    2013
_chemical_formula_sum            'C6 H8 Fe O8'
_chemical_formula_weight         263.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9470(4)
_cell_length_b                   10.4021(5)
_cell_length_c                   13.5773(7)
_cell_measurement_reflns_used    4978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3421
_cell_measurement_theta_min      2.9945
_cell_volume                     839.91(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'ORTEP-3, DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXL-2013, WinGX (Faruggia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8571
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.410
_diffrn_reflns_theta_min         3.001
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO, (Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.708
_refine_ls_abs_structure_details
;
 Flack x determined using 843 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.009(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2321
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.810
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                2193
_reflns_number_total             2321
_reflns_threshold_expression     'I > 2\s(I)'
_[local]_cod_data_source_file    bp5057.cif
_[local]_cod_data_source_block   I
_cod_database_code               2105496
_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.
;
_shelx_estimated_absorpt_t_min   0.568
_shelx_estimated_absorpt_t_max   0.747
_shelx_hkl_checksum              51941
_shelx_hkl_file
;
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   4   1  10 56443.2 2427.84   4
   4  -1 -10 49566.2 3582.07   5
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   4   1  10 45826.2 3074.02   6
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   4   1  11 52630.9 2524.17   4
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   4  -1 -11 44334.8 3517.05   5
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   4   1  11 49585.0 3301.45   6
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   4  -1 -12 33339.5 3069.33   5
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   4   1  12 33578.7 2688.42   6
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   4  -1 -13 14457.8 2060.41   5
   4   1  13 16296.6 1869.53   6
   4   1  14 3536.27 933.586   6
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   4  -1 -14 4392.39 1229.30   5
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   4   1  15 5139.75 1162.84   6
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   4  -1 -15 4878.60 1271.48   5
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   4   2 -16 9527.40 1779.08   5
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   4   2 -15 8686.98 1718.43   5
   4  -2  15 12786.7 1711.54   6
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   4   2 -14 16420.5 2255.26   5
   4  -2  14 23761.8 2344.15   6
   4  -2  13 14990.3 1810.27   6
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   4   2 -13 15102.5 2061.69   5
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   4  -2  12 19923.7 1519.10   4
   4  -2  12 19755.2 2019.77   6
   4   2 -12 19351.4 2226.42   5
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   4  -2  11 17350.0 1833.51   6
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   4  -2  11 16677.7 1317.37   4
   4   2 -11 15179.2 1910.65   5
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  -7   2  -4 8573.72 1636.81   1
   7   2   5 4836.53 1183.51   6
   7  -2  -5 4563.06 1255.35   6
  -7   2  -5 4592.48 1170.24   1
   7   2   6 11538.4 1783.90   6
   7  -2  -6 10056.4 1910.61   6
  -7   2  -6 9755.99 1830.30   1
   7   2   7 8823.98 1596.17   6
  -7   2  -7 6478.95 1531.68   1
   7  -2  -7 5987.64 1498.76   6
   7   2   8 22369.5 2521.42   6
   7   3  -9 39972.9 3838.07   6
  -7  -3  -9 39875.3 3716.15   1
   7   3  -8 8992.59 1812.06   6
  -7   3   8 8770.67 1444.71   2
  -7  -3  -8 8697.11 1636.49   1
  -7  -3  -8 9565.13 1469.60   5
  -7  -3  -7 12309.6 1967.43   1
   7   3  -7 14634.7 2187.60   6
  -7  -3  -7 13173.7 1686.62   5
   7  -3   6-60.2801 461.164   6
  -7  -3  -6 765.396 642.812   1
   7   3  -6-163.813 379.836   6
   7  -3   5 907.247 552.067   6
   7   3  -5 195.595 478.693   6
  -7  -3  -5 135.113 489.216   1
  -7  -3  -4 256.973 392.134   1
   7  -3   4-1037.03 632.531   6
   7   3  -4 533.041 588.347   6
  -7  -3  -3 3527.57 1018.76   1
   7  -3   3 4907.83 1222.34   6
   7   3  -3 3126.96 984.541   6
  -7  -3  -2 7318.13 1411.71   1
   7  -3   2 6568.84 1372.40   6
   7   3  -2 6043.88 1286.90   6
   7   3  -1 12112.6 1805.26   6
   7  -3   1 11818.8 1927.62   6
  -7   3   1 13701.4 1923.23   1
   7   3   0 4747.29 1112.35   6
   7  -3   0 4139.61 1200.36   6
  -7   3   0 3823.64 1070.86   1
   7   3   1 12608.0 1803.26   6
   7  -3  -1 11747.5 1912.43   6
  -7   3  -1 13810.4 2003.99   1
   7   3   2 6420.67 1289.55   6
  -7   3  -2 7186.30 1508.20   1
   7  -3  -2 7307.52 1484.87   6
   7   3   3 5721.67 1214.19   6
   7  -3  -3 3250.79 1001.00   6
  -7   3  -3 5032.88 1283.81   1
   7   3   4 65.2567 373.414   6
   7  -3  -4-563.914 560.869   6
  -7   3  -4 362.944 468.907   1
   7   3   5 1821.57 770.760   6
   7  -3  -5 729.274 598.354   6
  -7   3  -5-502.860 515.699   1
   7   3   6 340.701 389.404   6
   7  -3  -6 591.429 654.574   6
  -7   3  -6 568.526 536.740   1
   7   3   7 13753.3 1906.78   6
   7   3   8 10727.8 1721.34   6
  -7   4   9 4407.38 1069.25   2
  -7  -4  -9 3968.15 1267.26   1
  -7  -4  -8 25685.7 2850.95   1
   7   4  -8 23702.2 2799.16   6
  -7  -4  -8 22276.0 2222.99   5
  -7   4   8 22460.3 2364.75   2
   7   4  -7 12972.9 2032.73   6
  -7  -4  -7 18295.1 2337.73   1
  -7  -4  -7 14958.5 1749.17   5
   7   4  -6 6586.57 1417.94   6
  -7  -4  -6 5854.52 1296.75   1
  -7  -4  -6 4026.82 914.875   5
  -7  -4  -5 6182.65 1106.03   5
   7  -4   5 7435.30 1535.89   6
   7   4  -5 7963.88 1553.89   6
  -7  -4  -5 8160.50 1512.07   1
  -7  -4  -4 7255.07 1442.81   1
   7  -4   4 8499.35 1566.44   6
   7   4  -4 7792.59 1466.86   6
  -7  -4  -3 7612.38 1437.48   1
   7  -4   3 7221.30 1474.69   6
   7   4  -3 5172.34 1180.56   6
   7  -4   2 14389.2 2060.66   6
   7   4  -2 10635.8 1650.57   6
   7   4  -1 12930.3 1820.94   6
   7  -4   1 14361.6 2114.27   6
  -7   4   1 15540.4 2084.28   1
   7   4   0 17135.5 2090.72   6
   7  -4   0 18883.6 2463.97   6
  -7   4   0 15412.8 2120.69   1
   7   4   1 16553.1 2057.25   6
   7  -4  -1 12247.4 1999.04   6
  -7   4  -1 15599.2 2120.68   1
  -7   4  -2 15850.2 2153.60   1
   7   4   2 13008.0 1772.34   6
   7  -4  -2 13106.7 2041.66   6
   7   4   3 3894.01 1049.70   6
   7  -4  -3 5671.72 1330.18   6
  -7   4  -3 3668.34 1067.02   1
   7   4   4 5257.58 1202.08   6
   7  -4  -4 4821.27 1283.94   6
  -7   4  -4 5877.72 1377.46   1
   7   4   5 9234.08 1563.52   6
   7  -4  -5 8775.16 1767.64   6
  -7   4  -5 8282.20 1639.41   1
   7   4   6 3449.14 952.062   6
   7   4   7 17706.3 2172.25   6
   7   4   8 22965.7 2464.84   6
  -7  -5  -8 7332.29 1532.07   1
  -7   5   8 7019.05 1388.16   2
  -7  -5  -8 6940.64 1256.03   5
  -7   5   7 8246.48 1501.42   2
  -7  -5  -7 6949.42 1475.20   1
  -7  -5  -7 6439.97 1167.38   5
  -7  -5  -6 13765.7 1967.08   1
  -7  -5  -6 13094.8 1589.79   5
  -7  -5  -5 6357.83 1338.99   1
  -7  -5  -5 5831.49 1040.60   5
   7  -5   4 7864.70 1566.51   6
  -7  -5  -4 7088.50 1112.81   5
   7  -5   3 6325.90 1364.95   6
   7   5  -3 5377.88 1183.15   6
   7   5  -2 6659.76 1266.40   6
   7  -5   2 5627.66 1309.53   6
   7   5  -1 12802.5 1768.31   6
   7  -5   1 13239.3 1998.93   6
  -7   5   1 11040.9 1794.93   1
  -7   5   0 8898.25 1588.16   1
   7   5   0 10470.5 1581.75   6
   7  -5   0 10483.7 1795.33   6
   7   5   1 10663.6 1580.03   6
   7  -5  -1 10575.0 1841.80   6
  -7   5  -1 11494.1 1867.69   1
  -7   5  -2 6286.37 1415.47   1
   7   5   2 6453.44 1236.62   6
   7  -5  -2 4773.31 1299.44   6
   7   5   3 6601.68 1247.85   6
   7  -5  -3 4765.43 1297.07   6
  -7   5  -3 8451.94 1666.53   1
   7   5   4 8840.86 1474.33   6
   7  -5  -4 8698.26 1724.83   6
  -7   5  -4 8469.10 1694.67   1
   7   5   5 5920.95 1237.72   6
   7   5   6 16526.1 2016.67   6
   7   5   7 5672.58 1180.29   6
   7   5   8 6755.11 1302.66   6
  -7  -6  -6 553.605 548.343   1
   7  -6   1 5655.02 1420.03   6
  -7   6   1 747.429 614.187   1
  -7   6   0-364.197 446.684   1
   7  -6   0 300.450 550.451   6
  -7   6  -1 2007.45 869.038   1
  -7   6  -2 3400.13 1183.87   1
  -7   6  -3 19487.7 2477.86   1
  -7   7   1 3702.94 1101.75   1
  -7   7   0 12475.8 1915.81   1
  -7   7  -1 5266.04 1361.48   1
  -7   7  -2 2052.43 882.989   1
  -7   8   1 8927.70 1616.50   1
  -7   8   0 5158.66 1277.13   1
   8   1  -3 18723.8 2574.04   6
   8   1  -2 21785.9 2783.27   6
   8   1  -1 8967.83 1789.46   6
   8   1   0 12807.2 2095.53   6
   8   1   1 11877.7 1927.09   6
   8   2  -4 23629.4 2958.10   6
   8   2  -3 7468.34 1683.66   6
   8   2  -2 5553.13 1418.13   6
   8   2  -1 7118.59 1546.98   6
   8   2   0-1120.42 591.408   6
   8   2   1 10028.8 1805.31   6
   8   2   2 5048.55 1279.25   6
   8   3  -4 2491.94 943.790   6
   8   3  -3 15849.6 2299.42   6
   8   3  -2 57.4008 370.404   6
   8   3  -1 1284.72 718.990   6
   8   3   0 2290.68 828.684   6
   8   3   1 1455.11 850.116   6
   8   3   2 716.719 514.166   6
   8   3   3 16699.2 2256.58   6
   8   4  -2 50.5163 277.089   6
   8   4  -1 3880.80 1090.91   6
   8   4   0 2114.01 926.487   6
   8   4   1 2785.20 921.334   6
   8   4   2 305.429 473.673   6
   8   4   3 23014.3 2613.58   6
;
_shelx_res_checksum              21822
_shelx_res_file
;
TITL NICS-2 in P 21 21 21
CELL  0.71073   5.9470  10.4021  13.5773   90.000   90.000   90.000
ZERR     4.00   0.0004   0.0005   0.0007    0.000    0.000    0.000
LATT  -1
SYMM  1/2 - X, - Y, 1/2 + Z
SYMM  1/2 + X, 1/2 - Y, - Z
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    FE   O
UNIT  24   32   4    32
MERG   2
FMAP   2
PLAN   20
ACTA
SIZE     0.17   0.18   0.35
BOND
L.S.   20
TEMP    20.00
WGHT    0.100000
FVAR       7.20830
FE1   3    0.415423    0.332175    0.948755    11.00000    0.01075    0.01134 =
         0.01384    0.00232    0.00133   -0.00036
O1    4    0.545146    0.497967    0.884214    11.00000    0.01140    0.01034 =
         0.02167    0.00593    0.00351    0.00264
O2    4    0.092819    0.367248    0.889396    11.00000    0.01130    0.02615 =
         0.02547    0.00613   -0.00101    0.00152
O3    4    0.283592    0.169527    1.021155    11.00000    0.01597    0.01006 =
         0.01605    0.00409   -0.00013    0.00046
O4    4    0.527621    0.236002    0.818425    11.00000    0.02049    0.01435 =
         0.01355    0.00000    0.00082   -0.00343
O5    4    0.608912    0.224868    0.659503    11.00000    0.02584    0.01476 =
         0.01710   -0.00393    0.00228   -0.00531
O6    4    0.907118    0.626283    1.000129    11.00000    0.05663    0.01713 =
         0.01663   -0.00336   -0.00576   -0.00582
O7    4    0.875286    0.805688    0.911419    11.00000    0.04422    0.01130 =
         0.03745   -0.00286    0.00457   -0.00219
O8    4    0.343105    0.432188    1.081080    11.00000    0.03280    0.01471 =
         0.02771   -0.00317    0.00908   -0.00325
C1    1    0.761110    0.476719    0.841413    11.00000    0.00977    0.00823 =
         0.01271    0.00092    0.00053   -0.00075
C2    1   -0.106699    0.386048    0.909385    11.00000    0.01257    0.00720 =
         0.01439   -0.00052   -0.00084    0.00049
C3    1    0.732760    0.411886    0.740793    11.00000    0.02220    0.01338 =
         0.01070   -0.00054    0.00000   -0.00363
AFIX  23
H3A   2    0.650465    0.470004    0.698107    11.00000    0.02531
H3B   2    0.880737    0.399850    0.712193    11.00000    0.03967
AFIX   0
C4    1    0.612455    0.282893    0.741022    11.00000    0.01212    0.01205 =
         0.01553    0.00032   -0.00180    0.00081
C5    1    0.887502    0.604132    0.827141    11.00000    0.01771    0.01019 =
         0.01359    0.00036    0.00091   -0.00438
AFIX  23
H5A   2    1.041738    0.585262    0.808944    11.00000    0.01886
H5B   2    0.819282    0.650499    0.772834    11.00000    0.04027
AFIX   0
C6    1    0.888794    0.690175    0.916856    11.00000    0.01269    0.01579 =
         0.02009   -0.00333    0.00169   -0.00311
H1    2    0.486951    0.562724    0.858119    11.00000    0.01221
DFIX 0.84 O1 H1
H6    2    0.905547    0.681104    1.044223    11.00000    0.05009
DFIX 0.84 O6 H6
H8A   2    0.222808    0.403405    1.106224    11.00000    0.01781
DFIX 0.84 O8 H8A
H8B   2    0.349350    0.512064    1.086262    11.00000    0.03793
DFIX 0.84 O8 H8B
HKLF 4
REM  NICS-2 in P 21 21 21
REM R1 =  0.0355 for    2193 Fo > 4sig(Fo)  and  0.0390 for all    2321 data
REM    156 parameters refined using      4 restraints
END
WGHT      0.0461      0.0000
REM Highest difference peak  0.813,  deepest hole -0.708,  1-sigma level  0.182
Q1    1   0.6007  0.3325  0.9517  11.00000  0.05    0.81
Q2    1   0.2232  0.3064  0.9567  11.00000  0.05    0.65
Q3    1   0.5233  0.4240  0.8995  11.00000  0.05    0.62
Q4    1   0.6582  0.4243  0.8947  11.00000  0.05    0.58
Q5    1   0.4073  0.4030  0.8996  11.00000  0.05    0.57
Q6    1   0.8333  0.2027  0.6302  11.00000  0.05    0.57
Q7    1   0.1521  0.3322  0.9453  11.00000  0.05    0.55
Q8    1   0.8810  0.6647  0.8679  11.00000  0.05    0.55
Q9    1   0.7830  0.4211  0.8789  11.00000  0.05    0.53
Q10   1   0.3740  0.4529  0.8763  11.00000  0.05    0.53
Q11   1   0.7461  0.1810  0.6576  11.00000  0.05    0.53
Q12   1   0.6476  0.4807  0.8656  11.00000  0.05    0.53
Q13   1   0.4328  0.1796  0.6714  11.00000  0.05    0.51
Q14   1   0.1646  0.4349  0.8967  11.00000  0.05    0.50
Q15   1   0.2875  0.4149  0.8942  11.00000  0.05    0.49
Q16   1   0.0890  0.2809  0.9772  11.00000  0.05    0.48
Q17   1   0.4154  0.2530  0.9933  11.00000  0.05    0.48
Q18   1   0.1482  0.2427  0.9982  11.00000  0.05    0.48
Q19   1   1.1999  0.6542  0.8268  11.00000  0.05    0.47
Q20   1   0.6978  0.1093  0.7011  11.00000  0.05    0.46
;
_shelxl_version_number           .2013
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Fe Fe1 0.41542(7) 0.33217(4) 0.94876(3) 0.01198(16) Uani d 1
O O1 0.5451(4) 0.4980(2) 0.88421(18) 0.0145(5) Uani d 1
O O2 0.0928(4) 0.3672(3) 0.8894(2) 0.0210(5) Uani d 1
O O3 0.2836(4) 0.1695(2) 1.02115(17) 0.0140(5) Uani d 1
O O4 0.5276(4) 0.2360(2) 0.81842(17) 0.0161(5) Uani d 1
O O5 0.6089(5) 0.2249(2) 0.65950(18) 0.0192(5) Uani d 1
O O6 0.9071(7) 0.6263(3) 1.0001(2) 0.0301(7) Uani d 1
O O7 0.8753(6) 0.8057(3) 0.9114(2) 0.0310(7) Uani d 1
O O8 0.3431(5) 0.4322(3) 1.0811(2) 0.0251(6) Uani d 1
C C1 0.7611(5) 0.4767(3) 0.8414(2) 0.0102(5) Uani d 1
C C2 -0.1067(5) 0.3860(3) 0.9094(2) 0.0114(6) Uani d 1
C C3 0.7328(7) 0.4119(3) 0.7408(2) 0.0154(6) Uani d 1
H H3A 0.6505 0.4700 0.6981 0.025(12) Uiso calc 1
H H3B 0.8807 0.3999 0.7122 0.040(16) Uiso calc 1
C C4 0.6125(6) 0.2829(3) 0.7410(2) 0.0132(6) Uani d 1
C C5 0.8875(6) 0.6041(3) 0.8271(2) 0.0138(6) Uani d 1
H H5A 1.0417 0.5853 0.8089 0.019(11) Uiso calc 1
H H5B 0.8193 0.6505 0.7728 0.040(15) Uiso calc 1
C C6 0.8888(6) 0.6902(3) 0.9169(3) 0.0162(6) Uani d 1
H H1 0.487(7) 0.563(3) 0.858(3) 0.012(11) Uiso d 1
H H6 0.906(10) 0.681(5) 1.044(3) 0.050(19) Uiso d 1
H H8A 0.223(6) 0.403(4) 1.106(3) 0.018(11) Uiso d 1
H H8B 0.349(10) 0.512(3) 1.086(4) 0.038(16) Uiso d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.0107(2) 0.0113(3) 0.0138(2) -0.00036(16) 0.00133(15) 0.00232(17)
O1 0.0114(11) 0.0103(11) 0.0217(11) 0.0026(9) 0.0035(8) 0.0059(9)
O2 0.0113(11) 0.0262(13) 0.0255(12) 0.0015(10) -0.0010(10) 0.0061(10)
O3 0.0160(11) 0.0101(11) 0.0161(10) 0.0005(9) -0.0001(8) 0.0041(9)
O4 0.0205(13) 0.0144(11) 0.0136(11) -0.0034(9) 0.0008(8) 0.0000(9)
O5 0.0258(14) 0.0148(11) 0.0171(11) -0.0053(11) 0.0023(11) -0.0039(9)
O6 0.057(2) 0.0171(13) 0.0166(12) -0.0058(15) -0.0058(13) -0.0034(10)
O7 0.044(2) 0.0113(12) 0.0374(16) -0.0022(12) 0.0046(15) -0.0029(11)
O8 0.0328(15) 0.0147(13) 0.0277(14) -0.0032(11) 0.0091(11) -0.0032(11)
C1 0.0098(13) 0.0082(13) 0.0127(12) -0.0008(11) 0.0005(10) 0.0009(10)
C2 0.0126(14) 0.0072(13) 0.0144(12) 0.0005(11) -0.0008(11) -0.0005(11)
C3 0.0222(18) 0.0134(15) 0.0107(12) -0.0036(13) 0.0000(12) -0.0005(11)
C4 0.0121(15) 0.0121(13) 0.0155(13) 0.0008(11) -0.0018(12) 0.0003(11)
C5 0.0177(16) 0.0102(14) 0.0136(12) -0.0044(12) 0.0009(12) 0.0004(11)
C6 0.0127(14) 0.0158(15) 0.0201(14) -0.0031(12) 0.0017(12) -0.0033(12)
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'
Fe Fe 0.3463 0.8444 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Fe1 O3 . . 177.01(10)
O1 Fe1 O2 . . 91.88(10)
O3 Fe1 O2 . . 88.78(10)
O1 Fe1 O8 . . 91.45(10)
O3 Fe1 O8 . . 85.60(10)
O2 Fe1 O8 . . 93.11(12)
O1 Fe1 O4 . . 85.62(9)
O3 Fe1 O4 . . 97.26(9)
O2 Fe1 O4 . . 92.78(11)
O8 Fe1 O4 . . 173.51(12)
O1 Fe1 O3 . 3_557 73.72(9)
O3 Fe1 O3 . 3_557 105.88(7)
O2 Fe1 O3 . 3_557 164.58(10)
O8 Fe1 O3 . 3_557 92.74(11)
O4 Fe1 O3 . 3_557 80.88(10)
C1 O1 Fe1 . . 112.12(18)
C2 O2 Fe1 . . 144.8(2)
C2 O3 Fe1 3_557 . 121.0(2)
C2 O3 Fe1 3_557 3_457 111.2(2)
Fe1 O3 Fe1 . 3_457 117.23(11)
C4 O4 Fe1 . . 129.2(2)
O1 C1 C3 . . 109.4(3)
O1 C1 C5 . . 111.0(2)
C3 C1 C5 . . 108.7(3)
O1 C1 C2 . 1_655 108.1(2)
C3 C1 C2 . 1_655 108.8(2)
C5 C1 C2 . 1_655 110.8(3)
O2 C2 O3 . 3_457 125.4(3)
O2 C2 C1 . 1_455 117.2(3)
O3 C2 C1 3_457 1_455 117.2(3)
C4 C3 C1 . . 116.0(3)
O5 C4 O4 . . 122.6(3)
O5 C4 C3 . . 115.4(3)
O4 C4 C3 . . 122.0(3)
C6 C5 C1 . . 114.3(3)
O7 C6 O6 . . 124.1(3)
O7 C6 C5 . . 122.7(3)
O6 C6 C5 . . 113.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Fe1 O1 . 2.083(2)
Fe1 O3 . 2.108(2)
Fe1 O2 . 2.113(3)
Fe1 O8 . 2.120(3)
Fe1 O4 . 2.139(2)
Fe1 O3 3_557 2.227(2)
O1 C1 . 1.427(4)
O2 C2 . 1.233(4)
O3 C2 3_557 1.284(4)
O3 Fe1 3_457 2.227(2)
O4 C4 . 1.264(4)
O5 C4 . 1.261(4)
O6 C6 . 1.316(5)
O7 C6 . 1.207(5)
C1 C3 . 1.533(4)
C1 C5 . 1.536(4)
C1 C2 1_655 1.536(4)
C2 O3 3_457 1.284(4)
C2 C1 1_455 1.536(4)
C3 C4 . 1.521(5)
C5 C6 . 1.512(5)