#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/96/2009622.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_2009622
loop_
_publ_author_name
'Dong, T.-H.'
'Huang, C.-H.'
_publ_section_title
;
 Structural characterization of mixed valence
 1',2',1''',2'''-tetraethylbiferrocenium triiodide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              546
_journal_page_last               549
_journal_paper_doi               10.1107/S0108270193010169
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C34 H39 Cl Fe2 I3'
_chemical_formula_weight         975.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                100.60(3)
_cell_angle_beta                 102.10(2)
_cell_angle_gamma                96.89(3)
_cell_formula_units_Z            2
_cell_length_a                   8.235(3)
_cell_length_b                   11.152(4)
_cell_length_c                   18.442(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.89
_cell_measurement_theta_min      7.67
_cell_volume                     1605.5(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6077
_diffrn_reflns_theta_max         24.9
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.78
_exptl_absorpt_correction_T_max  0.998740
_exptl_absorpt_correction_T_min  0.833920
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.52
_refine_ls_number_parameters     318
_refine_ls_number_reflns         2253
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.242
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[σ²(Fₒ)+0.00005(Fₒ)²]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          2253
_reflns_number_total             5643
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hu1046.cif
_cod_data_source_block           hu1046_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(F~o~)+0.00005(F~o~)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^(F~o~)+0.00005(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1605.4(9)
_cod_database_code               2009622
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I(1) .97588(15) .71020(11) .30234(7)
I(2) .98028(18) .57918(13) .42326(8)
I(3) .97895(18) .84082(12) .17622(8)
Fe(1) .2067(3) .35798(17) .15548(10)
Fe(2) .5399(2) .14128(17) .34381(10)
C(1) .2836(19) .2543(12) .2355(7)
C(2) .234(2) .3640(14) .2707(8)
C(3) .060(2) .3593(14) .2342(8)
C(4) .0067(16) .2509(14) .1762(8)
C(5) .1456(18) .1853(11) .1751(7)
C(6) .4023(19) .4152(16) .1091(9)
C(7) .3487(18) .5181(14) .1482(9)
C(8) .1761(18) .5101(12) .1126(8)
C(9) .1249(19) .4049(13) .0529(7)
C(10) .268(2) .3441(14) .0517(8)
C(11) .4531(18) .2255(13) .2534(7)
C(12) .5016(19) .1075(13) .2272(7)
C(13) .677(2) .1159(17) .2623(9)
C(14) .7316(17) .2326(15) .3104(9)
C(15) .5961(18) .3001(12) .3055(8)
C(16) .4832(17) .1929(12) .4488(7)
C(17) .3467(18) .1064(13) .4009(7)
C(18) .4056(17) -.0040(13) .3743(7)
C(19) .5816(17) .0133(12) .4090(8)
C(20) .6308(18) .1329(14) .4547(7)
C(21) .580(2) .3850(17) .1258(10)
C(22) .685(2) .444(2) .0798(11)
C(23) .450(3) .6187(17) .2123(11)
C(24) .480(3) .733(2) .2048(16)
C(25) .4844(19) .3213(14) .4904(8)
C(26) .485(2) .3301(15) .5713(9)
C(27) .1652(17) .1242(13) .3786(8)
C(28) .0666(17) .0755(15) .4299(8)
H(2) .216 .441 .303
H(3) -.006 .429 .236
H(4) -.096 .238 .138
H(5) .152 .117 .132
H(8) .110 .578 .112
H(9) .029 .367 .012
H(10) .257 .255 .028
H(12) .420 .048 .186
H(13) .717 .042 .246
H(14) .853 .260 .330
H(15) .555 .369 .333
H(18) .322 -.070 .338
H(19) .644 -.055 .396
H(20) .751 .156 .483
H(211) .576 .298 .111
H(212) .646 .421 .181
H(221) .608 .469 .039
H(222) .732 .384 .047
H(223) .783 .512 .103
H(231) .548 .600 .242
H(232) .379 .633 .254
H(241) .475 .722 .147
H(242) .592 .768 .233
H(243) .408 .785 .222
H(251) .581 .374 .484
H(252) .385 .348 .464
H(261) .446 .409 .589
H(262) .599 .327 .594
H(263) .415 .252 .572
H(271) .115 .095 .325
H(272) .170 .215 .389
H(281) .075 .147 .472
H(282) .117 .010 .450
H(283) -.053 .050 .404
Cl .263(2) .9059(14) .0276(8)
C(31) .411(5) .984(4) .004(2)
C(32) .406(3) 1.0464(19) -.0410(11)
C(33) .479(6) .897(3) .051(2)
C(34) .263(4) .993(3) -.0180(17)
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
I(2) I(1) I(3) 178.27(6) yes
C(1) C(2) C(3) 106.7(13) yes
C(1) C(5) C(4) 107.0(12) yes
C(1) C(11) C(12) 125.5(12) yes
C(1) C(11) C(15) 127.2(12) yes
C(2) C(1) C(5) 109.1(13) yes
C(2) C(1) C(11) 124.4(13) yes
C(2) C(3) C(4) 109.0(13) yes
C(3) C(4) C(5) 108.3(12) yes
C(5) C(1) C(11) 126.2(13) yes
C(6) C(7) C(8) 105.9(13) yes
C(6) C(10) C(9) 107.4(13) yes
C(7) C(6) C(10) 110.1(13) yes
C(7) C(8) C(9) 109.8(13) yes
C(8) C(9) C(10) 106.9(12) yes
C(11) C(12) C(13) 107.4(13) yes
C(11) C(15) C(14) 108.7(13) yes
C(12) C(11) C(15) 106.9(12) yes
C(12) C(13) C(14) 107.8(13) yes
C(13) C(14) C(15) 109.1(13) yes
C(16) C(17) C(18) 109.0(12) yes
C(16) C(20) C(19) 107.6(12) yes
C(17) C(16) C(20) 107.3(12) yes
C(17) C(18) C(19) 107.2(12) yes
C(18) C(19) C(20) 108.8(12) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
I(1) I(2) 2.879(2) yes
I(1) I(3) 2.966(2) yes
Fe(1) C(1) 2.080(12) yes
Fe(1) C(2) 2.077(13) yes
Fe(1) C(3) 2.072(14) yes
Fe(1) C(4) 2.060(13) yes
Fe(1) C(5) 2.048(12) yes
Fe(1) C(6) 2.064(14) yes
Fe(1) C(7) 2.057(14) yes
Fe(1) C(8) 2.020(12) yes
Fe(1) C(9) 2.054(12) yes
Fe(1) C(10) 2.063(14) yes
Fe(2) C(11) 2.100(12) yes
Fe(2) C(12) 2.062(12) yes
Fe(2) C(13) 2.061(14) yes
Fe(2) C(14) 2.040(13) yes
Fe(2) C(15) 2.061(12) yes
Fe(2) C(16) 2.081(13) yes
Fe(2) C(17) 2.121(14) yes
Fe(2) C(18) 2.081(13) yes
Fe(2) C(19) 2.043(12) yes
Fe(2) C(20) 2.048(12) yes
C(3) C(4) 1.41(2) yes
C(4) C(5) 1.43(2) yes
C(6) C(7) 1.41(3) yes
C(6) C(10) 1.40(2) yes
C(6) C(21) 1.52(2) yes
C(7) C(8) 1.42(2) yes
C(7) C(23) 1.49(2) yes
C(8) C(9) 1.41(2) yes
C(9) C(10) 1.43(2) yes
C(11) C(12) 1.45(2) yes
C(11) C(15) 1.41(2) yes
C(12) C(13) 1.44(2) yes
C(13) C(14) 1.40(3) yes
C(14) C(15) 1.42(2) yes
C(16) C(17) 1.408(19) yes
C(16) C(20) 1.45(2) yes
C(16) C(25) 1.49(2) yes
C(17) C(18) 1.42(2) yes
C(17) C(27) 1.512(19) yes
C(18) C(19) 1.430(19) yes
C(19) C(20) 1.40(2) yes
C(21) C(22) 1.51(2) yes
C(1) C(2) 1.42(2) yes
C(1) C(5) 1.438(19) yes
C(1) C(11) 1.45(2) yes
C(2) C(3) 1.44(2) yes
C(23) C(24) 1.31(3) yes
C(25) C(26) 1.48(2) yes
C(27) C(28) 1.50(2) yes
