#------------------------------------------------------------------------------
#$Date: 2016-02-19 22:18:51 +0000 (Fri, 19 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010370.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_2010370
loop_
_publ_author_name
'Chen, J.'
'Zheng, P-J.'
'Yu, Y.'
'Chen, J-B.'
_publ_section_title
'[{\m-C(OC~2~H~5~)}(CO)~4~Fe~2~C{(OC~2~H~5~)(<i>p</i>-CF~3~C~6~H~4~)(\h-C~7~H~7~)}]'
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              34
_journal_page_last               37
_journal_paper_doi               10.1107/S0108270194000521
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C24 H21 F3 Fe2 O6'
_chemical_formula_weight         574.12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 103.10(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.725(8)
_cell_length_b                   14.544(2)
_cell_length_c                   13.9500(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    289
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      10.8
_cell_volume                     4886(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5618
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.2447
_exptl_absorpt_correction_T_max  0.9981
_exptl_absorpt_correction_T_min  0.8642
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       'Shape ?'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.27
_refine_diff_density_min         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.26
_refine_ls_hydrogen_treatment    'some refxyz others noref'
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2094
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          2094
_reflns_number_total             5224
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hl1042.cif
_cod_data_source_block           hl1042_structure_1_of_1
_cod_original_cell_volume        4886.2(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010370
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe(1) .64254(4) .27746(7) .06476(7)
Fe(2) .63480(4) .29513(7) .25173(6)
F(1) .5652(3) .1891(4) .7209(4)
F(2) .6153(3) .0778(6) .7565(4)
F(3) .5388(3) .0605(6) .6752(4)
O(1) .7600(2) .3300(5) .1018(5)
O(2) .6187(4) .3846(5) -.1129(5)
O(3) .5687(2) .3679(4) .3792(4)
O(4) .7330(3) .4065(5) .3335(5)
O(10) .5841(2) .4351(3) .1064(3)
O(60) .7225(2) .1610(3) .3600(4)
C(1) .7135(3) .3099(5) .0857(6)
C(2) .6278(4) .3407(7) -.0429(6)
C(3) .5953(3) .3409(5) .3291(5)
C(4) .6957(3) .3621(5) .3017(6)
C(10) .6117(3) .3595(5) .1394(5)
C(60) .6645(3) .1705(4) .3387(5)
C(61) .6411(3) .1560(4) .4271(4)
C(62) .6627(3) .2045(6) .5111(5)
C(63) .6439(3) .1925(6) .5964(5)
C(64) .6019(3) .1282(5) .5965(5)
C(65) .5819(3) .0778(5) .5144(5)
C(66) .6013(3) .0902(5) .4294(5)
C(71) .6345(3) .1573(4) .2403(4)
C(72) .5783(3) .1872(5) .2179(5)
C(73) .5404(3) .1839(6) .1184(5)
C(74) .5638(3) .2103(6) .0315(5)
C(75) .6056(4) .1600(6) -.0020(5)
C(76) .6534(3) .1370(5) .0641(5)
C(77) .6691(3) .1569(5) .1677(5)
C(101) .5635(3) .4966(5) .1729(5)
C(102) .5412(4) .5806(6) .1181(7)
C(601) .7394(3) .0662(6) .3834(6)
C(602) .8006(4) .0617(7) .3867(9)
C(641) .5815(4) .1180(6) .6857(6)
H(62) .6921 .2484 .5189
H(63) .6519 .2274 .6647
H(65) .5685 .0207 .5408
H(66) .5827 .0420 .3759
H(72) .5552 .1871 .2686
H(74) .5421 .2488 -.0209
H(75) .5977 .1450 -.0828
H(76) .6829 .1045 .0432
H(77) .7138 .1745 .1969
H(731) .5148 .2273 .1250
H(732) .5292 .1035 .1054
H(111) .5288 .4578 .1894
H(112) .5835 .4991 .2519
H(121) .5287 .6252 .1664
H(122) .5148 .5837 .0437
H(123) .5728 .5965 .0939
H(611) .7366 .0619 .4587
H(612) .7361 .0423 .3106
H(621) .8173 .0011 .3912
H(622) .8344 .1065 .4391
H(623) .7934 .0901 .3237
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Fe(2) Fe(1) C(1) 95.80(10) yes
Fe(2) Fe(1) C(10) 42.40(10) yes
Fe(2) Fe(1) C(75) 113.5(2) yes
Fe(2) Fe(1) C(77) 61.99(2) yes
Fe(2) Fe(1) C(2) 138.5(2) yes
Fe(2) Fe(1) C(74) 89.6(2) yes
Fe(2) Fe(1) C(76) 97.90(10) yes
Fe(1) Fe(2) C(3) 144.60(10) yes
Fe(1) Fe(2) C(10) 43.90(10) yes
Fe(1) Fe(2) C(71) 80.00(10) yes
Fe(1) Fe(2) C(4) 101.10(10) yes
Fe(1) Fe(2) C(60) 111.62(9) yes
Fe(1) Fe(2) C(72) 84.20(10) yes
C(1) Fe(1) C(2) 90.5(5) yes
C(1) Fe(1) C(10) 104.7(3) yes
C(1) Fe(1) C(74) 167.5(3) yes
C(1) Fe(1) C(75) 128.1(4) yes
C(1) Fe(1) C(76) 98.0(3) yes
C(1) Fe(1) C(77) 88.1(3) yes
C(2) Fe(1) C(10) 96.4(4) yes
C(2) Fe(1) C(74) 93.1(4) yes
C(2) Fe(1) C(75) 93.7(4) yes
C(2) Fe(1) C(76) 121.8(4) yes
C(2) Fe(1) C(77) 159.5(4) yes
C(10) Fe(1) C(74) 86.9(4) yes
C(10) Fe(1) C(75) 126.2(3) yes
C(10) Fe(1) C(76) 135.2(3) yes
C(10) Fe(1) C(77) 103.8(3) yes
C(74) Fe(1) C(75) 39.8(3) yes
C(74) Fe(1) C(76) 70.1(4) yes
C(74) Fe(1) C(77) 84.5(3) yes
C(75) Fe(1) C(76) 38.7(3) yes
C(75) Fe(1) C(77) 71.3(3) yes
C(76) Fe(1) C(77) 38.4(3) yes
C(3) Fe(2) C(4) 95.2(4) yes
C(3) Fe(2) C(10) 103.3(3) yes
C(10) O(10) C(101) 121.1(5) yes
O(60) C(60) C(61) 112.3(5) yes
C(61) C(60) C(71) 124.4(6) yes
C(60) C(71) C(77) 114.2(6) yes
C(71) C(72) C(73) 124.9(6) yes
C(73) C(74) C(75) 124.8(7) yes
C(75) C(76) C(77) 128.6(7) yes
O(10) C(101) C(102) 108.7(6) yes
C(60) O(60) C(601) 111.6(5) yes
O(60) C(60) C(71) 118.5(6) yes
C(60) C(71) C(72) 116.3(7) yes
C(72) C(71) C(77) 122.9(6) yes
C(72) C(73) C(74) 117.8(6) yes
C(74) C(75) C(76) 118.9(6) yes
C(71) C(77) C(76) 128.9(6) yes
O(60) C(601) C(602) 106.5(7) yes
Fe(1) C(10) Fe(2) 93.7(2) yes
Fe(2) C(10) O(10) 140.5(3) yes
Fe(2) C(60) C(61) 115.3(2) yes
Fe(2) C(71) C(60) 78.2(2) yes
Fe(1) C(10) O(10) 125.9(3) yes
Fe(2) C(60) O(60) 113.1(2) yes
Fe(2) C(60) C(71) 62.9(2) yes
C(63) C(64) C(65) 119.4(7) no
C(65) C(64) C(641) 122.6(7) no
C(61) C(66) C(65) 119.8(6) no
F(1) C(641) F(2) 106.6(7) no
F(1) C(641) C(64) 117.1(8) no
F(2) C(641) C(64) 114.5(8) no
C(3) Fe(2) C(60) 97.8(3) no
C(3) Fe(2) C(71) 115.9(3) no
C(3) Fe(2) C(72) 89.2(4) no
C(4) Fe(2) C(10) 97.5(3) no
C(4) Fe(2) C(60) 95.0(3) no
C(4) Fe(2) C(71) 124.0(4) no
C(4) Fe(2) C(72) 163.1(3) no
C(10) Fe(2) C(60) 154.5(3) no
C(10) Fe(2) C(71) 117.0(3) no
C(10) Fe(2) C(72) 97.5(3) no
C(60) Fe(2) C(71) 38.9(2) no
C(60) Fe(2) C(72) 68.2(2) no
C(71) Fe(2) C(72) 40.6(3) no
C(60) C(61) C(62) 119.1(7) no
C(60) C(61) C(66) 122.1(6) no
C(62) C(61) C(66) 118.8(6) no
C(61) C(62) C(63) 122.0(8) no
C(62) C(63) C(64) 118.7(6) no
C(63) C(64) C(641) 118.1(6) no
C(64) C(65) C(66) 121.4(7) no
F(1) C(641) F(3) 104.2(9) no
F(2) C(641) F(3) 99.3(8) no
F(3) C(641) C(64) 113.1(7) no
Fe(1) C(1) O(1) 178.3(5) no
Fe(2) C(3) O(3) 177.7(4) no
Fe(2) C(71) C(77) 93.8(2) no
Fe(2) C(72) C(71) 67.0(2) no
Fe(1) C(74) C(75) 67.3(2) no
Fe(1) C(75) C(76) 70.7(2) no
Fe(1) C(76) C(77) 78.5(2) no
Fe(1) C(77) C(76) 63.0(2) no
Fe(1) C(2) O(2) 178.2(5) no
Fe(2) C(4) O(4) 177.8(4) no
Fe(2) C(71) C(72) 72.4(2) no
Fe(2) C(72) C(73) 118.9(2) no
Fe(1) C(74) C(73) 116.1(3) no
Fe(1) C(75) C(74) 72.9(2) no
Fe(1) C(76) C(75) 70.5(2) no
Fe(1) C(77) C(71) 107.70(10) no
C(2) C(1) C(10) 59.3(4) no
C(2) C(1) C(77) 95.0(4) no
C(1) C(2) C(75) 81.8(3) no
C(1) C(10) C(74) 87.4(4) no
C(10) C(74) C(75) 109.2(5) no
C(2) C(75) C(74) 76.9(6) no
C(2) C(75) C(77) 95.7(3) no
C(1) C(76) C(2) 46.6(2) no
C(1) C(76) C(77) 72.9(4) no
C(2) C(76) C(77) 104.6(5) no
C(75) C(77) C(76) 25.1(4) no
C(2) C(1) C(76) 75.4(3) no
C(1) C(2) C(10) 67.7(4) no
C(1) C(2) C(76) 57.9(3) no
C(2) C(10) C(74) 62.5(3) no
C(10) C(74) C(77) 69.4(2) no
C(2) C(75) C(76) 101.0(5) no
C(76) C(75) C(77) 26.5(5) no
C(1) C(76) C(75) 101.7(6) no
C(2) C(76) C(75) 55.3(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe(1) Fe(2) 2.6710(10) yes
Fe(1) C(1) 1.776(9) yes
Fe(1) C(2) 1.729(8) yes
Fe(1) C(10) 1.857(7) yes
Fe(1) C(74) 2.133(8) yes
Fe(1) C(75) 2.059(8) yes
Fe(1) C(76) 2.061(8) yes
Fe(1) C(77) 2.267(7) yes
Fe(2) C(3) 1.743(8) yes
Fe(2) C(4) 1.797(7) yes
Fe(2) C(10) 1.804(6) yes
Fe(2) C(60) 2.212(6) yes
Fe(2) C(71) 2.011(6) yes
Fe(2) C(72) 2.084(6) yes
F(1) C(641) 1.260(10) yes
F(2) C(641) 1.28(2) yes
F(3) C(641) 1.330(10) yes
O(1) C(1) 1.160(10) yes
O(2) C(2) 1.15(2) yes
O(3) C(3) 1.130(10) yes
O(4) C(4) 1.140(10) yes
O(10) C(10) 1.320(9) yes
O(10) C(101) 1.460(9) yes
O(60) C(60) 1.404(8) yes
O(60) C(601) 1.456(9) yes
C(60) C(61) 1.490(10) yes
C(60) C(71) 1.417(8) yes
C(61) C(62) 1.368(9) yes
C(61) C(66) 1.380(10) yes
C(62) C(63) 1.380(10) yes
C(63) C(64) 1.400(10) yes
C(64) C(641) 1.450(10) yes
C(71) C(72) 1.420(10) yes
C(72) C(73) 1.490(9) yes
C(74) C(75) 1.430(10) yes
C(76) C(77) 1.438(9) yes
C(601) C(602) 1.500(10) yes
C(64) C(65) 1.355(9) yes
C(65) C(66) 1.39(2) yes
C(71) C(77) 1.47(2) yes
C(73) C(74) 1.510(10) yes
C(75) C(76) 1.37(2) yes
C(101) C(102) 1.490(10) yes