#------------------------------------------------------------------------------
#$Date: 2020-02-13 01:18:33 +0200 (Thu, 13 Feb 2020) $
#$Revision: 248088 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/34/4003477.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_4003477
loop_
_publ_author_name
'Wörle, Michael'
'Guntlin, Christoph P.'
'Gyr, Luzia'
'Sougrati, Moulay T.'
'Lambert, Charles-Henri'
'Kravchyk, Kostiantyn V.'
'Zenobi, Renato'
'Kovalenko, Maksym V.'
_publ_section_title
;
 Structural Evolution of Iron(III) Trifluoroacetate upon Thermal
 Decomposition: Chains, Layers, and Rings
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b05004
_journal_year                    2020
_chemical_formula_sum            'C2 F5 Fe O2'
_chemical_formula_weight         206.86
_space_group_IT_number           67
_space_group_name_Hall           '-C 2a 2'
_space_group_name_H-M_alt        'C m m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m m a'
_audit_creation_date             2018-01-14T12:06
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2018-01-14T12:06  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.13216(31)
_cell_length_b                   7.53768(25)
_cell_length_c                   11.25845(29)
_cell_measurement_temperature    298
_cell_volume                     605.25(4)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_diffrn_detector                 'Silicon strip detector'
_diffrn_detector_type            'Dectris Mythen 1K'
_diffrn_measurement_device_type  'Stoe STADIP'
_diffrn_radiation_monochromator  'Focussing Ge'
_diffrn_radiation_polarisn_ratio 0.7000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_F_000             396
_pd_block_id
2018-01-14T12:06|FeFxTFAy|WorleMichael|Stoe_STADIP
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01000
_pd_meas_2theta_range_max        69.99000
_pd_meas_2theta_range_min        5.00000
_pd_phase_name                   FeF2TFA
_pd_proc_2theta_range_inc        0.01000
_pd_proc_2theta_range_max        69.94801
_pd_proc_2theta_range_min        4.95801
_pd_proc_info_datetime           2018-01-14T12:06
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; Background function: "chebyschev" function with 21 terms:
    4885.975, -3628.767, 8454.814, -11555.358, -84053.551, 123323.979, 
    777795.347, -697687.533, -4.124958234e6, 2.419103606e6, 1.3252151136e7, 
    -5.343531555e6, -2.6767852718e7, 7.593673615e6, 3.4053469081e7, 
    -6.722681828e6, -2.6385903463e7, 3.359230938e6, 1.1345497415e7, 
    -719148.415, -2.072765732e6, 
;
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    382.477, 0.517, 29.082, 0.000, 0.000, 0.053, 
  Crystallite size model "isotropic" for FeF2TFA (microns)
  parameters: Size, G/L mix
    1.000, 1.000, 
  Mustrain model "isotropic" for FeF2TFA (10^6^)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.01565
_pd_proc_ls_prof_wR_expected     0.01270
_pd_proc_ls_prof_wR_factor       0.02265
_pd_proc_number_of_points        6500
_pd_spec_mounting                ' ?'
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.840
_refine_ls_goodness_of_fit_all   1.809
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_R_Fsqd_factor         0.13918
_refine_ls_wR_factor_obs         0.02295
_reflns_d_resolution_high        1.358
_reflns_d_resolution_low         11.258
_reflns_limit_h_max              1
_reflns_limit_h_min              1
_reflns_limit_k_max              1
_reflns_limit_k_min              1
_reflns_limit_l_max              8
_reflns_limit_l_min              8
_reflns_number_total             84
_cod_data_source_file            cm9b05004_si_003.cif
_cod_data_source_block           FeFxTFAy
_cod_original_cell_volume        605.253(31)
_cod_original_sg_symbol_H-M      Cmma
_cod_database_code               4003477
_refine_ls_r_f_factor            0.13189
_gsas_proc_ls_prof_r_b_factor    0.02783
_gsas_proc_ls_prof_wr_b_factor   0.04123
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,z
3 x,1/2-y,z
4 -x,1/2-y,z
5 -x,-y,-z
6 x,-y,-z
7 -x,1/2+y,-z
8 x,1/2+y,-z
9 1/2+x,1/2+y,z
10 1/2-x,1/2+y,z
11 1/2+x,-y,z
12 1/2-x,-y,z
13 1/2-x,1/2-y,-z
14 1/2+x,1/2-y,-z
15 1/2-x,y,-z
16 1/2+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_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Fe1 Fe 0.25000 0.75000 0.50000 1.000 Uiso 0.061 4
F1 F 0.50000 0.75000 0.5638(8) 1.000 Uiso 0.0731044 4
F2 F 0.25000 1.00000 0.50000 1.000 Uiso 0.0731044 4
O1 O 0.17252(31) 0.75000 0.6692(4) 1.000 Uiso 0.0812272 8
C1 C 0.00000 0.75000 0.6911(4) 1.000 Uiso 0.0913806 4
C2 C 0.00000 0.75000 0.8314(3) 1.000 Uiso 0.0913806 4
F3 F 0.00000 0.91620(12) 0.8825(5) 0.500 Uiso 0.146209 8
F4 F 0.15088(13) 0.66936(24) 0.8863(3) 0.500 Uiso 0.146209 16
loop_
_atom_type_symbol
_atom_type_number_in_cell
C 8
F 20
Fe 4
O 8
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_wavelength_id
1.54051 1.0 1
1.54433 0.0000 2
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Fe1 F1 180 1_555 1_555 13_566 yes
F1 Fe1 F2 90 1_555 1_555 1_555 yes
F1 Fe1 F2 90 13_566 1_555 1_555 yes
F1 Fe1 F2 90 1_555 1_555 3_565 yes
F1 Fe1 F2 90 13_566 1_555 3_565 yes
F2 Fe1 F2 180 1_555 1_555 3_565 yes
Fe1 F1 Fe1 136.1(5) 1_555 1_555 2_655 yes
Fe1 F2 Fe1 180 1_555 1_555 6_576 yes
O1 C1 O1 157.4(6) 1_555 1_555 2_555 yes
F3 C2 F3 130.7(4) 1_555 1_555 3_565 yes
F3 C2 F4 102.29(16) 1_555 1_555 1_555 yes
F3 C2 F4 54.09(9) 3_565 1_555 1_555 yes
F3 C2 F4 102.29(16) 1_555 1_555 2_555 yes
F3 C2 F4 54.09(9) 3_565 1_555 2_555 yes
F4 C2 F4 102.27(22) 1_555 1_555 2_555 yes
F3 C2 F4 54.09(9) 1_555 1_555 3_565 yes
F3 C2 F4 102.29(16) 3_565 1_555 3_565 yes
F4 C2 F4 52.18(19) 1_555 1_555 3_565 yes
F4 C2 F4 126.8(4) 2_555 1_555 3_565 yes
F3 C2 F4 54.09(9) 1_555 1_555 4_565 yes
F3 C2 F4 102.29(16) 3_565 1_555 4_565 yes
F4 C2 F4 126.8(4) 1_555 1_555 4_565 yes
F4 C2 F4 52.18(19) 2_555 1_555 4_565 yes
F4 C2 F4 102.27(22) 3_565 1_555 4_565 yes
C2 F3 F4 63.10(11) 1_555 1_555 3_565 yes
C2 F3 F4 63.10(11) 1_555 1_555 4_565 yes
F4 F3 F4 118.01(20) 3_565 1_555 4_565 yes
C2 F4 F3 62.81(12) 1_555 1_555 3_565 yes
C2 F4 F4 63.91(9) 1_555 1_555 3_565 yes
F3 F4 F4 120.92(9) 3_565 1_555 3_565 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 F1 1.922(3) 1_555 1_555 yes
Fe1 F1 1.922(3) 1_555 13_566 yes
Fe1 F2 1.88442 1_555 1_555 yes
Fe1 F2 1.88442 1_555 3_565 yes
Fe1 O1 1.984(4) 1_555 1_555 yes
Fe1 O1 1.984(4) 1_555 13_566 yes
F1 Fe1 1.922(3) 1_555 1_555 yes
F1 Fe1 1.922(3) 1_555 2_655 yes
F2 Fe1 1.88442 1_555 1_555 yes
F2 Fe1 1.88442 1_555 6_576 yes
O1 Fe1 1.984(4) 1_555 1_555 yes
O1 C1 1.2547(17) 1_555 1_555 yes
C1 O1 1.2547(17) 1_555 1_555 yes
C1 O1 1.2547(17) 1_555 2_555 yes
C1 C2 1.5797(18) 1_555 1_555 yes
C2 C1 1.5797(18) 1_555 1_555 yes
C2 F3 1.3786(18) 1_555 1_555 yes
C2 F3 1.3786(18) 1_555 3_565 yes
C2 F4 1.3821(18) 1_555 1_555 yes
C2 F4 1.3821(18) 1_555 2_555 yes
C2 F4 1.3821(18) 1_555 3_565 yes
C2 F4 1.3821(18) 1_555 4_565 yes
F3 C2 1.3786(18) 1_555 1_555 yes
F3 F4 2.1498(13) 1_555 1_555 yes
F3 F4 2.1498(13) 1_555 2_555 yes
F3 F4 1.2554(17) 1_555 3_565 yes
F3 F4 1.2554(17) 1_555 4_565 yes
F4 C2 1.3821(18) 1_555 1_555 yes
F4 F3 2.1498(13) 1_555 1_555 yes
F4 F3 1.2554(17) 1_555 3_565 yes
F4 F4 2.1523(18) 1_555 2_555 yes
F4 F4 1.216(4) 1_555 3_565 yes
loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
9780 9624.02582 9621.38774 0.0001022495
9821 9628.77417 9626.11692 0.0001018226
9557 9633.50113 9630.82451 0.0001046353
9818 9638.2065 9635.51031 0.0001018537
9758 9642.8901 9640.17411 0.00010248
9584 9647.55173 9644.81573 0.0001043406
9701 9652.19122 9649.43498 0.0001030822
9843 9656.80839 9654.03168 0.000101595
9819 9661.40305 9658.60565 0.0001018434
9823 9665.97503 9663.1567 0.0001018019
9646 9670.52417 9667.68468 0.0001036699
9779 9675.05029 9672.1894 0.0001022599
9769 9679.55325 9676.67071 0.0001023646
9824 9684.03287 9681.12844 0.0001017915
9863 9688.489 9685.56243 0.000101389
9741 9692.92149 9689.97252 0.0001026589
9651 9697.3302 9694.35857 0.0001036162
9783 9701.71497 9698.72042 0.0001022181
9802 9706.07567 9703.05793 0.00010202
9859 9710.41216 9707.37096 0.0001014302
9681 9714.7243 9711.65936 0.0001032951
9746 9719.01196 9715.92301 0.0001026062
9718 9723.27502 9720.16177 0.0001029018
9747 9727.51334 9724.37551 0.0001025957
9685 9731.72682 9728.5641 0.0001032525
9911 9735.9631 9732.72743 0.000100898
9764 9740.1266 9736.86537 0.000102417
9800 9744.26492 9740.9778 0.0001020408
9852 9748.37792 9745.06461 0.0001015022
9877 9752.46552 9749.1257 0.0001012453
9787 9756.5276 9753.16095 0.0001021764
9776 9760.56408 9757.17026 0.0001022913
9721 9764.57484 9761.15352 0.0001028701
10013 9768.5598 9765.11065 0.0000998702
9949 9772.51888 9769.04154 0.0001005126
9718 9776.45197 9772.94611 0.0001029018
9878 9780.359 9776.82425 0.0001012351
9912 9784.23989 9780.67589 0.0001008878
9834 9788.09456 9784.50094 0.000101688
9737 9791.92294 9788.29932 0.000102701
9587 9795.72495 9792.07095 0.0001043079
9914 9799.50052 9795.81576 0.0001008675
9834 9803.24959 9799.53367 0.000101688
9810 9806.9721 9803.22462 0.0001019368
9838 9810.66798 9806.88853 0.0001016467
9747 9814.33717 9810.52534 0.0001025957
9920 9817.97963 9814.13499 0.0001008065
9817 9821.5953 9817.71742 0.0001018641
9890 9825.18413 9821.27257 0.0001011122
9775 9828.74607 9824.80039 0.0001023018
9761 9832.28108 9828.30083 0.0001024485
9738 9835.78912 9831.77383 0.0001026905
9730 9839.27016 9835.21936 0.0001027749
9917 9842.72415 9838.63736 0.0001008369
9898 9846.15106 9842.0278 0.0001010305
9861 9849.55086 9845.39064 0.0001014096
9976 9852.92353 9848.72583 0.0001002406
9937 9856.26904 9852.03335 0.000100634
9739 9859.58736 9855.31316 0.0001026799
9816 9862.87848 9858.56524 0.0001018745
9644 9866.14239 9861.78955 0.0001036914
9988 9869.37905 9864.98608 0.0001001201
9856 9872.58847 9868.15479 0.000101461
9759 9875.77064 9871.29567 0.0001024695
9789 9878.92554 9874.4087 0.0001021555
9881 9882.05317 9877.49386 0.0001012043
9951 9885.15353 9880.55115 0.0001004924
9849 9888.22662 9883.58054 0.0001015332
9721 9891.27244 9886.58203 0.0001028701
9843 9894.291 9889.55562 0.000101595
9841 9897.2823 9892.50129 0.0001016157
9884 9900.24636 9895.41905 0.0001011736
9712 9903.18318 9898.30889 0.0001029654
9841 9906.09279 9901.17081 0.0001016157
9888 9908.97519 9904.00482 0.0001011327
9766 9911.83041 9906.81092 0.0001023961
9667 9914.65848 9909.58913 0.0001034447
9878 9917.4594 9912.33944 0.0001012351
10077 9920.23322 9915.06187 0.0000992359
9850 9922.97996 9917.75643 0.0001015228
9810 9925.69964 9920.42314 0.0001019368
9963 9928.39231 9923.06201 0.0001003714
9971 9931.058 9925.67307 0.0001002908
9949 9933.69674 9928.25633 0.0001005126
9981 9936.30859 9930.81181 0.0001001904
9774 9938.89357 9933.33954 0.0001023123
9919 9941.45174 9935.83955 0.0001008166
9767 9943.98314 9938.31186 0.0001023856
9880 9946.48782 9940.7565 0.0001012146
9764 9948.96584 9943.17351 0.000102417
9887 9951.41724 9945.56291 0.0001011429
9887 9953.84208 9947.92474 0.0001011429
9793 9956.24043 9950.25904 0.0001021138
9882 9958.61234 9952.56584 0.0001011941
9795 9960.95788 9954.84518 0.0001020929
9875 9963.2771 9957.09711 0.0001012658
9882 9965.57008 9959.32166 0.0001011941
9813 9967.83689 9961.51889 0.0001019056
9965 9970.0776 9963.68883 0.0001003512
9874 9972.29228 9965.83153 0.0001012761
9902 9974.48102 9967.94705 0.0001009897
9939 9976.64388 9970.03543 0.0001006137
9767 9978.78096 9972.09672 0.0001023856
9826 9980.89233 9974.13098 0.0001017708
10006 9982.97808 9976.13825 0.00009994
9809 9985.03829 9978.11861 0.0001019472
10133 9987.07307 9980.0721 0.0000986875
10025 9989.0825 9981.99878 0.0000997506
9921 9991.06668 9983.89871 0.0001007963
9990 9993.0257 9985.77196 0.0001001001
9939 9994.95967 9987.61859 0.0001006137
9966 9996.86869 9989.43865 0.0001003412
9833 9998.75287 9991.23222 0.0001016984
9868 10000.6123 9992.99937 0.0001013377
9817 10002.44711 9994.74015 0.0001018641
9914 10004.2574 9996.45464 0.0001008675
9996 10006.0433 9998.14291 0.00010004
9786 10007.80492 9999.80503 0.0001021868
9964 10009.54237 10001.44108 0.0001003613
10043 10011.25579 10003.05112 0.0000995718
10075 10012.9453 10004.63523 0.0000992556
9753 10014.61103 10006.19349 0.0001025326
9869 10016.25312 10007.72597 0.0001013274
10026 10017.8717 10009.23276 0.0000997407
9964 10019.4669 10010.71392 0.0001003613
9797 10021.03887 10012.16955 0.0001020721
9941 10022.58775 10013.59972 0.0001005935
9989 10024.1137 10015.00452 0.0001001101
9840 10025.61686 10016.38403 0.000101626
9918 10027.09738 10017.73833 0.0001008268
9959 10028.55543 10019.06751 0.0001004117
9780 10029.99117 10020.37165 0.0001022495
9871 10031.40476 10021.65085 0.0001013069
9997 10032.79638 10022.90518 0.00010003
10109 10034.16619 10024.13475 0.0000989218
9877 10035.51438 10025.33963 0.0001012453
9978 10036.84111 10026.51993 0.0001002205
10003 10038.14659 10027.67572 0.00009997
9807 10039.431 10028.80711 0.000101968
9925 10040.69453 10029.91419 0.0001007557
9896 10041.93739 10030.99705 0.0001010509
9892 10043.15977 10032.05579 0.0001010918
9829 10044.3619 10033.0905 0.0001017397
9947 10045.54398 10034.10128 0.0001005328
10061 10046.70624 10035.08823 0.0000993937
9869 10047.84889 10036.05144 0.0001013274
10014 10048.97218 10036.99101 0.0000998602
9900 10050.07634 10037.90705 0.0001010101
9890 10051.16162 10038.79965 0.0001011122
10012 10052.22826 10039.66892 0.0000998801
9927 10053.27654 10040.51495 0.0001007354
9858 10054.30671 10041.33785 0.0001014405
9897 10055.31904 10042.13772 0.0001010407
10009 10056.31383 10042.91467 0.0000999101
10011 10057.29136 10043.66879 0.0000998901
9959 10058.25193 10044.4002 0.0001004117
9944 10059.19585 10045.109 0.0001005632
9845 10060.12344 10045.79529 0.0001015744
9934 10061.03504 10046.45919 0.0001006644
9964 10061.93098 10047.10079 0.0001003613
9996 10062.8116 10047.72021 0.00010004
9871 10063.67729 10048.31756 0.0001013069
9952 10064.52841 10048.89293 0.0001004823
9994 10065.36536 10049.44645 0.00010006
9936 10066.18854 10049.97822 0.0001006441
9944 10066.99837 10050.48835 0.0001005632
9981 10067.7953 10050.97696 0.0001001904
10057 10068.57978 10051.44414 0.0000994332
9908 10069.35226 10051.89003 0.0001009285
9992 10070.11327 10052.31472 0.0001000801
9864 10070.86329 10052.71832 0.0001013788
9934 10071.60287 10053.10096 0.0001006644
9911 10072.33258 10053.46275 0.000100898
10011 10073.05298 10053.80379 0.0000998901
10077 10073.7647 10054.12421 0.0000992359
10076 10074.46837 10054.42411 0.0000992457
10024 10075.16465 10054.70361 0.0000997606
10067 10075.85427 10054.96282 0.0000993345
9980 10076.53795 10055.20187 0.0001002004
9997 10077.21647 10055.42086 0.00010003
10029 10077.89065 10055.61992 0.0000997108
10117 10078.56135 10055.79915 0.0000988435
9905 10079.22948 10055.95868 0.0001009591
9951 10079.896 10056.09861 0.0001004924
10288 10080.56193 10056.21908 0.0000972006
10084 10081.22835 10056.32019 0.000099167
10094 10081.89641 10056.40206 0.0000990688
10180 10082.56731 10056.46481 0.0000982318
10184 10083.24236 10056.50856 0.0000981932
10156 10083.92292 10056.53342 0.000098464
10142 10084.61047 10056.53952 0.0000985999
10072 10085.3066 10056.52696 0.0000992851
10035 10086.01298 10056.49588 0.0000996512
10176 10086.73142 10056.44639 0.0000982704
10143 10087.46387 10056.3786 0.0000985902
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