#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:54:51 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178729 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/40/4084098.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_4084098
loop_
_publ_author_name
'Schulz, Jiří'
'Uhlík, Filip'
'Speck, J. Matthäus'
'Císařová, Ivana'
'Lang, Heinrich'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis, Crystal Structures, and Electrochemical Behavior of Fe--Ru
 Heterobimetallic Complexes with Bridged Metallocene Units
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5020
_journal_paper_doi               10.1021/om500505n
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C28 H29 Fe Ru, Cl, C H2 Cl2'
_chemical_formula_sum            'C29 H31 Cl3 Fe Ru'
_chemical_formula_weight         642.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.364(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3536(3)
_cell_length_b                   9.1570(4)
_cell_length_c                   20.1027(8)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.45
_cell_volume                     1349.73(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            22629
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.301
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+6.1483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                3080
_reflns_number_total             3297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500505n_si_002.cif
_cod_data_source_block           js185tw
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4084098
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru Ru 0.46845(5) 0.2500 0.125909(19) 0.01483(10) Uani 1 2 d S
Fe Fe 0.83174(10) 0.2500 0.44703(3) 0.01765(16) Uani 1 2 d S
Cl1 Cl 0.6296(2) 0.7500 0.12819(7) 0.0315(3) Uani 1 2 d S
C1 C 0.9660(7) 0.2500 0.3623(2) 0.0189(10) Uani 1 2 d S
C2 C 1.0145(5) 0.3762(4) 0.40196(18) 0.0228(7) Uani 1 1 d .
H2 H 0.9977 0.4750 0.3885 0.027 Uiso 1 1 calc R
C3 C 1.0922(5) 0.3276(4) 0.46494(18) 0.0222(8) Uani 1 1 d .
H3 H 1.1366 0.3884 0.5009 0.027 Uiso 1 1 calc R
C6 C 0.5587(8) 0.2500 0.4195(3) 0.0322(14) Uani 1 2 d S
H6 H 0.5041 0.2500 0.3752 0.039 Uiso 1 2 calc SR
C7 C 0.6066(5) 0.3744(5) 0.4584(2) 0.0325(9) Uani 1 1 d .
H7 H 0.5898 0.4730 0.4446 0.039 Uiso 1 1 calc R
C8 C 0.6840(5) 0.3272(4) 0.52158(19) 0.0261(8) Uani 1 1 d .
H8 H 0.7279 0.3884 0.5574 0.031 Uiso 1 1 calc R
C11 C 0.8889(7) 0.2500 0.2946(3) 0.0209(10) Uani 1 2 d S
C12 C 0.8259(7) 0.2500 0.2385(3) 0.0205(10) Uani 1 2 d S
C13 C 0.7584(6) 0.2500 0.1692(2) 0.0172(10) Uani 1 2 d S
C14 C 0.7203(4) 0.3840(4) 0.13476(18) 0.0191(7) Uani 1 1 d .
H14 H 0.7429 0.4743 0.1572 0.023 Uiso 1 1 calc R
C15 C 0.6491(5) 0.3831(4) 0.06739(17) 0.0216(7) Uani 1 1 d .
H15 H 0.6253 0.4728 0.0446 0.026 Uiso 1 1 calc R
C16 C 0.6134(7) 0.2500 0.0340(3) 0.0232(11) Uani 1 2 d S
H16 H 0.5651 0.2500 -0.0112 0.028 Uiso 1 2 calc SR
C19 C 0.2886(5) 0.3284(4) 0.19933(18) 0.0215(7) Uani 1 1 d .
C21 C 0.1790(7) 0.2500 0.0939(3) 0.0268(12) Uani 1 2 d S
C20 C 0.2187(5) 0.3767(4) 0.13437(19) 0.0235(8) Uani 1 1 d .
C24 C 0.3463(6) 0.4256(5) 0.2570(2) 0.0370(10) Uani 1 1 d .
H24A H 0.2555 0.4208 0.2902 0.056 Uiso 1 1 calc R
H24B H 0.3563 0.5263 0.2413 0.056 Uiso 1 1 calc R
H24C H 0.4648 0.3931 0.2773 0.056 Uiso 1 1 calc R
C25 C 0.1883(6) 0.5327(5) 0.1141(3) 0.0393(11) Uani 1 1 d .
H25A H 0.1786 0.5398 0.0653 0.059 Uiso 1 1 calc R
H25B H 0.2910 0.5922 0.1323 0.059 Uiso 1 1 calc R
H25C H 0.0753 0.5683 0.1313 0.059 Uiso 1 1 calc R
C26 C 0.1015(8) 0.2500 0.0236(3) 0.0419(17) Uani 1 2 d S
H26A H -0.0320 0.2500 0.0223 0.063 Uiso 1 2 d SR
H26B H 0.1428 0.1626 0.0009 0.063 Uiso 1 1 d R
C90 C 0.7798(15) 0.6863(12) 0.2919(5) 0.050(3) Uani 0.50 1 d P
H90A H 0.7239 0.7212 0.2485 0.060 Uiso 0.50 1 d PR
H90B H 0.7790 0.5782 0.2913 0.060 Uiso 0.50 1 d PR
Cl91 Cl 1.0068(4) 0.7500 0.30281(13) 0.0713(6) Uani 1 2 d S
Cl92 Cl 0.6496(4) 0.7500 0.35617(11) 0.0677(6) Uani 1 2 d S
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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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
C21 Ru C19 64.50(17) . 4_565
C21 Ru C19 64.50(17) . .
C19 Ru C19 38.52(19) 4_565 .
C21 Ru C20 38.35(13) . 4_565
C19 Ru C20 38.40(14) 4_565 4_565
C19 Ru C20 64.27(14) . 4_565
C21 Ru C20 38.35(13) . .
C19 Ru C20 64.27(14) 4_565 .
C19 Ru C20 38.40(14) . .
C20 Ru C20 64.0(2) 4_565 .
C21 Ru C16 106.1(2) . .
C19 Ru C16 157.89(12) 4_565 .
C19 Ru C16 157.89(12) . .
C20 Ru C16 121.82(15) 4_565 .
C20 Ru C16 121.82(15) . .
C21 Ru C15 117.21(15) . .
C19 Ru C15 164.73(14) 4_565 .
C19 Ru C15 126.89(14) . .
C20 Ru C15 151.19(14) 4_565 .
C20 Ru C15 106.92(14) . .
C16 Ru C15 37.21(11) . .
C21 Ru C15 117.21(15) . 4_565
C19 Ru C15 126.89(14) 4_565 4_565
C19 Ru C15 164.73(14) . 4_565
C20 Ru C15 106.92(14) 4_565 4_565
C20 Ru C15 151.19(14) . 4_565
C16 Ru C15 37.21(11) . 4_565
C15 Ru C15 67.0(2) . 4_565
C21 Ru C14 144.66(10) . .
C19 Ru C14 132.45(13) 4_565 .
C19 Ru C14 108.05(13) . .
C20 Ru C14 170.83(13) 4_565 .
C20 Ru C14 113.63(13) . .
C16 Ru C14 67.22(14) . .
C15 Ru C14 37.28(13) . .
C15 Ru C14 79.37(13) 4_565 .
C21 Ru C14 144.66(10) . 4_565
C19 Ru C14 108.05(13) 4_565 4_565
C19 Ru C14 132.45(13) . 4_565
C20 Ru C14 113.63(13) 4_565 4_565
C20 Ru C14 170.83(13) . 4_565
C16 Ru C14 67.22(14) . 4_565
C15 Ru C14 79.37(13) . 4_565
C15 Ru C14 37.28(13) 4_565 4_565
C14 Ru C14 67.21(19) . 4_565
C21 Ru C13 174.35(19) . .
C19 Ru C13 110.23(15) 4_565 .
C19 Ru C13 110.23(15) . .
C20 Ru C13 138.47(13) 4_565 .
C20 Ru C13 138.47(13) . .
C16 Ru C13 79.59(18) . .
C15 Ru C13 67.27(13) . .
C15 Ru C13 67.27(13) 4_565 .
C14 Ru C13 37.32(10) . .
C14 Ru C13 37.32(10) 4_565 .
C1 Fe C7 123.00(16) . 4_565
C1 Fe C7 123.00(16) . .
C7 Fe C7 68.0(3) 4_565 .
C1 Fe C2 41.25(12) . .
C7 Fe C2 159.50(16) 4_565 .
C7 Fe C2 107.57(17) . .
C1 Fe C2 41.25(12) . 4_565
C7 Fe C2 107.57(16) 4_565 4_565
C7 Fe C2 159.50(16) . 4_565
C2 Fe C2 69.1(2) . 4_565
C1 Fe C6 107.7(2) . .
C7 Fe C6 40.47(15) 4_565 .
C7 Fe C6 40.47(15) . .
C2 Fe C6 123.24(16) . .
C2 Fe C6 123.24(16) 4_565 .
C1 Fe C8 159.06(12) . 4_565
C7 Fe C8 40.73(16) 4_565 4_565
C7 Fe C8 68.25(16) . 4_565
C2 Fe C8 158.20(16) . 4_565
C2 Fe C8 122.38(16) 4_565 4_565
C6 Fe C8 68.40(18) . 4_565
C1 Fe C8 159.06(12) . .
C7 Fe C8 68.25(16) 4_565 .
C7 Fe C8 40.73(16) . .
C2 Fe C8 122.38(16) . .
C2 Fe C8 158.20(16) 4_565 .
C6 Fe C8 68.40(18) . .
C8 Fe C8 40.5(2) 4_565 .
C1 Fe C3 68.90(16) . .
C7 Fe C3 158.64(17) 4_565 .
C7 Fe C3 122.92(17) . .
C2 Fe C3 40.69(14) . .
C2 Fe C3 68.60(15) 4_565 .
C6 Fe C3 159.15(11) . .
C8 Fe C3 122.23(15) 4_565 .
C8 Fe C3 107.05(15) . .
C1 Fe C3 68.90(16) . 4_565
C7 Fe C3 122.92(17) 4_565 4_565
C7 Fe C3 158.64(17) . 4_565
C2 Fe C3 68.60(15) . 4_565
C2 Fe C3 40.69(14) 4_565 4_565
C6 Fe C3 159.15(11) . 4_565
C8 Fe C3 107.05(15) 4_565 4_565
C8 Fe C3 122.23(15) . 4_565
C3 Fe C3 40.6(2) . 4_565
C11 C1 C2 126.3(2) . .
C11 C1 C2 126.3(2) . 4_565
C2 C1 C2 107.5(4) . 4_565
C11 C1 Fe 127.8(4) . .
C2 C1 Fe 69.5(2) . .
C2 C1 Fe 69.5(2) 4_565 .
C3 C2 C1 108.0(3) . .
C3 C2 Fe 70.1(2) . .
C1 C2 Fe 69.2(2) . .
C3 C2 H2 126.0 . .
C1 C2 H2 126.0 . .
Fe C2 H2 126.2 . .
C2 C3 C3 108.3(2) . 4_565
C2 C3 Fe 69.2(2) . .
C3 C3 Fe 69.71(11) 4_565 .
C2 C3 H3 125.9 . .
C3 C3 H3 125.9 4_565 .
Fe C3 H3 126.8 . .
C7 C6 C7 107.7(5) . 4_565
C7 C6 Fe 69.6(3) . .
C7 C6 Fe 69.6(3) 4_565 .
C7 C6 H6 126.1 . .
C7 C6 H6 126.1 4_565 .
Fe C6 H6 126.3 . .
C6 C7 C8 108.4(4) . .
C6 C7 Fe 69.9(3) . .
C8 C7 Fe 69.9(2) . .
C6 C7 H7 125.8 . .
C8 C7 H7 125.8 . .
Fe C7 H7 126.0 . .
C8 C8 C7 107.7(3) 4_565 .
C8 C8 Fe 69.74(11) 4_565 .
C7 C8 Fe 69.4(2) . .
C8 C8 H8 126.1 4_565 .
C7 C8 H8 126.1 . .
Fe C8 H8 126.3 . .
C12 C11 C1 179.7(5) . .
C11 C12 C13 177.1(5) . .
C14 C13 C14 118.7(4) 4_565 .
C14 C13 C12 120.6(2) 4_565 .
C14 C13 C12 120.6(2) . .
C14 C13 Ru 70.4(2) 4_565 .
C14 C13 Ru 70.4(2) . .
C12 C13 Ru 128.5(3) . .
C15 C14 C13 120.3(3) . .
C15 C14 Ru 71.0(2) . .
C13 C14 Ru 72.2(2) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
Ru C14 H14 129.4 . .
C16 C15 C14 120.3(4) . .
C16 C15 Ru 71.2(2) . .
C14 C15 Ru 71.8(2) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
Ru C15 H15 129.6 . .
C15 C16 C15 120.1(5) . 4_565
C15 C16 Ru 71.6(2) . .
C15 C16 Ru 71.6(2) 4_565 .
C15 C16 H16 120.0 . .
C15 C16 H16 120.0 4_565 .
Ru C16 H16 129.3 . .
C20 C19 C19 107.9(2) . 4_565
C20 C19 C24 125.6(4) . .
C19 C19 C24 126.4(2) 4_565 .
C20 C19 Ru 71.3(2) . .
C19 C19 Ru 70.74(10) 4_565 .
C24 C19 Ru 124.8(3) . .
C20 C21 C20 108.0(5) . 4_565
C20 C21 C26 126.0(2) . .
C20 C21 C26 126.0(2) 4_565 .
C20 C21 Ru 71.3(2) . .
C20 C21 Ru 71.3(2) 4_565 .
C26 C21 Ru 125.3(4) . .
C21 C20 C19 108.1(3) . .
C21 C20 C25 126.7(4) . .
C19 C20 C25 125.2(4) . .
C21 C20 Ru 70.3(2) . .
C19 C20 Ru 70.3(2) . .
C25 C20 Ru 126.4(3) . .
C19 C24 H24A 109.5 . .
C19 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C19 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C21 C26 H26A 109.6 . .
C21 C26 H26B 109.4 . .
H26A C26 H26B 109.5 . .
C90 C90 Cl92 70.7(4) 4_575 .
C90 C90 Cl91 70.7(4) 4_575 .
Cl92 C90 Cl91 111.1(5) . .
C90 C90 H90A 71.1 4_575 .
Cl92 C90 H90A 109.1 . .
Cl91 C90 H90A 109.1 . .
C90 C90 H90B 179.3 4_575 .
Cl92 C90 H90B 109.6 . .
Cl91 C90 H90B 109.7 . .
H90A C90 H90B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru C21 2.177(5) .
Ru C19 2.177(3) 4_565
Ru C19 2.177(3) .
Ru C20 2.190(3) 4_565
Ru C20 2.190(3) .
Ru C16 2.203(5) .
Ru C15 2.207(4) .
Ru C15 2.207(3) 4_565
Ru C14 2.218(3) .
Ru C14 2.218(3) 4_565
Ru C13 2.241(5) .
Fe C1 2.033(5) .
Fe C7 2.037(4) 4_565
Fe C7 2.037(4) .
Fe C2 2.037(4) .
Fe C2 2.037(4) 4_565
Fe C6 2.041(6) .
Fe C8 2.043(4) 4_565
Fe C8 2.043(4) .
Fe C3 2.049(4) .
Fe C3 2.049(4) 4_565
C1 C11 1.433(7) .
C1 C2 1.434(5) .
C1 C2 1.434(5) 4_565
C2 C3 1.421(5) .
C2 H2 0.9500 .
C3 C3 1.421(8) 4_565
C3 H3 0.9500 .
C6 C7 1.410(6) .
C6 C7 1.410(6) 4_565
C6 H6 0.9500 .
C7 C8 1.420(6) .
C7 H7 0.9500 .
C8 C8 1.415(8) 4_565
C8 H8 0.9500 .
C11 C12 1.186(7) .
C12 C13 1.443(7) .
C13 C14 1.427(4) 4_565
C13 C14 1.427(4) .
C14 C15 1.414(5) .
C14 H14 0.9500 .
C15 C16 1.407(5) .
C15 H15 0.9500 .
C16 C15 1.407(5) 4_565
C16 H16 0.9500 .
C19 C20 1.436(5) .
C19 C19 1.436(7) 4_565
C19 C24 1.497(5) .
C21 C20 1.434(5) .
C21 C20 1.434(5) 4_565
C21 C26 1.484(8) .
C20 C25 1.498(6) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C90 C90 1.17(2) 4_575
C90 Cl92 1.764(10) .
C90 Cl91 1.766(11) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
Cl91 C90 1.766(11) 4_575
Cl92 C90 1.764(10) 4_575
