#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:36:50 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180229 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/15/7111575.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7111575
loop_
_publ_author_name
'Sharma, Hemant K.'
'Arias-Ugarte, Renzo'
'Metta-Magana, Alejandro'
'Pannell, Keith H.'
_publ_section_title
;
 Methyl transfer from Fe (and Mo) to Sn: formation of
 (η5-C5H5)M(CO)nSntBu2Me (M = Fe, n = 2; M = Mo, n = 3) complexes from
 photochemical irradiation of (η5-C5H5)M(CO)nMe and tBu2SnH2
;
_journal_issue                   25
_journal_name_full               'Chemical Communications'
_journal_page_first              4586
_journal_page_last               4588
_journal_paper_doi               10.1039/b925851e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C22 H28 Fe2 O4 Sn'
_chemical_formula_sum            'C22 H28 Fe2 O4 Sn'
_chemical_formula_weight         586.83
_chemical_name_common
;(mu!2$-di-t-butylstanna)-tetracarbonyl-bis(eta$5!-
cyclopentadienyl)-di-iron
;
_chemical_name_systematic
;
(μ₂-di-t-butylstanna)-tetracarbonyl-bis(η⁵-cyclopentadienyl)-di-iron
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.611(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.479(5)
_cell_length_b                   9.024(2)
_cell_length_c                   16.126(4)
_cell_measurement_reflns_used    1898
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.69
_cell_measurement_theta_min      2.54
_cell_volume                     2330.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12533
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.315
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.836064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2494
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0415P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                1903
_reflns_number_total             2494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B925851Esup1.cif
_cod_data_source_block           020hs4sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2330.6(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7111575
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Sn1 Sn 1.0000 0.33184(4) 0.2500 0.03140(13) Uani 1 2 d S
Fe1 Fe 0.86384(3) 0.50027(7) 0.18471(4) 0.04166(18) Uani 1 1 d U
O1 O 0.7667(3) 0.2459(6) 0.1901(3) 0.131(2) Uani 1 1 d .
O2 O 0.9027(3) 0.6033(5) 0.3676(2) 0.0908(13) Uani 1 1 d U
C1 C 0.8910(3) 0.5652(6) 0.0740(3) 0.0628(14) Uani 1 1 d .
H1 H 0.9327 0.5240 0.0594 0.075 Uiso 1 1 calc R
C2 C 0.8084(4) 0.5174(6) 0.0430(3) 0.0695(15) Uani 1 1 d .
H2 H 0.7852 0.4378 0.0045 0.083 Uiso 1 1 calc R
C3 C 0.7665(3) 0.6107(7) 0.0804(4) 0.0755(17) Uani 1 1 d .
H3 H 0.7103 0.6042 0.0703 0.091 Uiso 1 1 calc R
C4 C 0.8222(4) 0.7136(6) 0.1346(4) 0.0702(15) Uani 1 1 d .
H4 H 0.8104 0.7880 0.1676 0.084 Uiso 1 1 calc R
C5 C 0.8995(4) 0.6864(5) 0.1312(3) 0.0662(15) Uani 1 1 d .
H5 H 0.9483 0.7397 0.1617 0.079 Uiso 1 1 calc R
C6 C 0.8087(3) 0.3443(7) 0.1906(4) 0.0741(16) Uani 1 1 d .
C7 C 0.8885(3) 0.5560(6) 0.2954(3) 0.0590(13) Uani 1 1 d U
C8 C 1.0052(3) 0.1778(5) 0.1415(3) 0.0495(11) Uani 1 1 d .
C9 C 1.0399(3) 0.2552(6) 0.0792(3) 0.0654(14) Uani 1 1 d .
H9A H 1.0393 0.1874 0.0331 0.098 Uiso 1 1 calc R
H9B H 1.0961 0.2868 0.1140 0.098 Uiso 1 1 calc R
H9C H 1.0059 0.3397 0.0515 0.098 Uiso 1 1 calc R
C10 C 0.9163(3) 0.1241(6) 0.0831(3) 0.0704(15) Uani 1 1 d .
H10A H 0.8819 0.2075 0.0542 0.106 Uiso 1 1 calc R
H10B H 0.8935 0.0744 0.1207 0.106 Uiso 1 1 calc R
H10C H 0.9181 0.0567 0.0378 0.106 Uiso 1 1 calc R
C11 C 1.0610(3) 0.0421(5) 0.1821(3) 0.0711(15) Uani 1 1 d .
H11A H 1.0402 -0.0111 0.2204 0.107 Uiso 1 1 calc R
H11B H 1.1171 0.0743 0.2171 0.107 Uiso 1 1 calc R
H11C H 1.0604 -0.0216 0.1342 0.107 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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'
Sn Sn -0.6537 1.4246 '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
C1 C5 C4 108.2(5) . .
C1 C5 Fe1 71.0(3) . .
C4 C5 Fe1 70.8(3) . .
C8 Sn1 C8 104.3(2) . 2_755
C8 Sn1 Fe1 110.50(12) . 2_755
C8 Sn1 Fe1 110.55(12) 2_755 2_755
C8 Sn1 Fe1 110.55(12) . .
C8 Sn1 Fe1 110.50(12) 2_755 .
Fe1 Sn1 Fe1 110.31(4) 2_755 .
C6 Fe1 C7 95.4(3) . .
C6 Fe1 C5 160.0(2) . .
C7 Fe1 C5 101.5(2) . .
C6 Fe1 C3 98.0(2) . .
C7 Fe1 C3 118.3(2) . .
C5 Fe1 C3 64.5(2) . .
C6 Fe1 C4 130.6(2) . .
C7 Fe1 C4 92.0(2) . .
C5 Fe1 C4 38.9(2) . .
C3 Fe1 C4 38.2(2) . .
C6 Fe1 C2 95.5(2) . .
C7 Fe1 C2 156.2(2) . .
C5 Fe1 C2 65.0(2) . .
C3 Fe1 C2 38.9(2) . .
C4 Fe1 C2 64.9(2) . .
C6 Fe1 C1 126.3(3) . .
C7 Fe1 C1 138.1(2) . .
C5 Fe1 C1 38.9(2) . .
C3 Fe1 C1 64.8(2) . .
C4 Fe1 C1 65.2(2) . .
C2 Fe1 C1 38.7(2) . .
C6 Fe1 Sn1 86.74(18) . .
C7 Fe1 Sn1 86.79(14) . .
C5 Fe1 Sn1 104.73(17) . .
C3 Fe1 Sn1 153.66(19) . .
C4 Fe1 Sn1 142.45(18) . .
C2 Fe1 Sn1 114.99(17) . .
C1 Fe1 Sn1 91.43(14) . .
C5 C1 C2 107.5(5) . .
C5 C1 Fe1 70.1(3) . .
C2 C1 Fe1 70.4(3) . .
C1 C2 C3 107.7(5) . .
C1 C2 Fe1 70.9(3) . .
C3 C2 Fe1 70.7(3) . .
C4 C3 C2 108.7(5) . .
C4 C3 Fe1 70.9(3) . .
C2 C3 Fe1 70.4(3) . .
C3 C4 C5 107.9(5) . .
C3 C4 Fe1 71.0(3) . .
C5 C4 Fe1 70.3(3) . .
O1 C6 Fe1 174.8(5) . .
O2 C7 Fe1 175.1(4) . .
C10 C8 C9 108.1(4) . .
C10 C8 C11 108.8(4) . .
C9 C8 C11 107.0(4) . .
C10 C8 Sn1 108.9(3) . .
C9 C8 Sn1 112.0(3) . .
C11 C8 Sn1 111.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C8 2.265(4) .
Sn1 C8 2.265(4) 2_755
Sn1 Fe1 2.6600(8) 2_755
Sn1 Fe1 2.6600(8) .
Fe1 C6 1.729(6) .
Fe1 C7 1.735(5) .
Fe1 C3 2.103(5) .
Fe1 C4 2.102(5) .
Fe1 C2 2.100(5) .
Fe1 C1 2.105(5) .
O1 C6 1.150(6) .
O2 C7 1.169(5) .
C1 C2 1.393(7) .
C2 C3 1.401(8) .
C3 C4 1.375(8) .
C5 C1 1.400(7) .
C5 C4 1.397(7) .
C5 Fe1 2.094(5) .
C8 C10 1.537(6) .
C8 C9 1.533(6) .
C8 C11 1.539(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C1 C5 Fe1 C6 -49.9(9) .
C4 C5 Fe1 C6 68.1(9) .
C1 C5 Fe1 C7 163.2(3) .
C4 C5 Fe1 C7 -78.8(4) .
C1 C5 Fe1 C3 -80.8(3) .
C4 C5 Fe1 C3 37.2(3) .
C1 C5 Fe1 C4 -118.1(5) .
C1 C5 Fe1 C2 -37.6(3) .
C4 C5 Fe1 C2 80.5(4) .
C4 C5 Fe1 C1 118.1(5) .
C1 C5 Fe1 Sn1 73.5(3) .
C4 C5 Fe1 Sn1 -168.5(3) .
C8 Sn1 Fe1 C6 75.0(2) .
C8 Sn1 Fe1 C6 -39.9(2) 2_755
Fe1 Sn1 Fe1 C6 -162.4(2) 2_755
C8 Sn1 Fe1 C7 170.6(2) .
C8 Sn1 Fe1 C7 55.7(2) 2_755
Fe1 Sn1 Fe1 C7 -66.88(18) 2_755
C8 Sn1 Fe1 C5 -88.4(2) .
C8 Sn1 Fe1 C5 156.7(2) 2_755
Fe1 Sn1 Fe1 C5 34.17(16) 2_755
C8 Sn1 Fe1 C3 -26.5(4) .
C8 Sn1 Fe1 C3 -141.4(4) 2_755
Fe1 Sn1 Fe1 C3 96.0(4) 2_755
C8 Sn1 Fe1 C4 -100.2(3) .
C8 Sn1 Fe1 C4 144.8(3) 2_755
Fe1 Sn1 Fe1 C4 22.3(3) 2_755
C8 Sn1 Fe1 C2 -19.5(2) .
C8 Sn1 Fe1 C2 -134.4(2) 2_755
Fe1 Sn1 Fe1 C2 103.05(17) 2_755
C8 Sn1 Fe1 C1 -51.3(2) .
C8 Sn1 Fe1 C1 -166.2(2) 2_755
Fe1 Sn1 Fe1 C1 71.24(16) 2_755
C4 C5 C1 C2 -0.5(5) .
Fe1 C5 C1 C2 60.8(3) .
C4 C5 C1 Fe1 -61.4(3) .
C6 Fe1 C1 C5 161.0(3) .
C7 Fe1 C1 C5 -25.2(5) .
C3 Fe1 C1 C5 79.9(4) .
C4 Fe1 C1 C5 37.6(3) .
C2 Fe1 C1 C5 117.9(5) .
Sn1 Fe1 C1 C5 -112.0(3) .
C6 Fe1 C1 C2 43.2(4) .
C7 Fe1 C1 C2 -143.1(4) .
C5 Fe1 C1 C2 -117.9(5) .
C3 Fe1 C1 C2 -38.0(3) .
C4 Fe1 C1 C2 -80.3(4) .
Sn1 Fe1 C1 C2 130.2(3) .
C5 C1 C2 C3 0.8(5) .
Fe1 C1 C2 C3 61.4(4) .
C5 C1 C2 Fe1 -60.6(3) .
C6 Fe1 C2 C1 -146.4(4) .
C7 Fe1 C2 C1 96.9(7) .
C5 Fe1 C2 C1 37.8(3) .
C3 Fe1 C2 C1 117.6(5) .
C4 Fe1 C2 C1 80.9(4) .
Sn1 Fe1 C2 C1 -57.5(3) .
C6 Fe1 C2 C3 96.0(4) .
C7 Fe1 C2 C3 -20.6(8) .
C5 Fe1 C2 C3 -79.8(4) .
C4 Fe1 C2 C3 -36.7(3) .
C1 Fe1 C2 C3 -117.6(5) .
Sn1 Fe1 C2 C3 -175.0(3) .
C1 C2 C3 C4 -0.7(6) .
Fe1 C2 C3 C4 60.8(4) .
C1 C2 C3 Fe1 -61.5(3) .
C6 Fe1 C3 C4 152.3(4) .
C7 Fe1 C3 C4 51.8(4) .
C5 Fe1 C3 C4 -37.9(3) .
C2 Fe1 C3 C4 -118.9(5) .
C1 Fe1 C3 C4 -81.2(4) .
Sn1 Fe1 C3 C4 -108.8(5) .
C6 Fe1 C3 C2 -88.8(4) .
C7 Fe1 C3 C2 170.7(3) .
C5 Fe1 C3 C2 81.0(4) .
C4 Fe1 C3 C2 118.9(5) .
C1 Fe1 C3 C2 37.7(3) .
Sn1 Fe1 C3 C2 10.2(6) .
C2 C3 C4 C5 0.4(6) .
Fe1 C3 C4 C5 60.9(4) .
C2 C3 C4 Fe1 -60.5(4) .
C1 C5 C4 C3 0.1(6) .
Fe1 C5 C4 C3 -61.4(4) .
C1 C5 C4 Fe1 61.4(3) .
C6 Fe1 C4 C3 -37.3(5) .
C7 Fe1 C4 C3 -136.2(4) .
C5 Fe1 C4 C3 117.9(5) .
C2 Fe1 C4 C3 37.4(3) .
C1 Fe1 C4 C3 80.3(4) .
Sn1 Fe1 C4 C3 136.4(3) .
C6 Fe1 C4 C5 -155.3(4) .
C7 Fe1 C4 C5 105.9(4) .
C3 Fe1 C4 C5 -117.9(5) .
C2 Fe1 C4 C5 -80.5(3) .
C1 Fe1 C4 C5 -37.7(3) .
Sn1 Fe1 C4 C5 18.5(5) .
C8 Sn1 C8 C10 81.0(3) 2_755
Fe1 Sn1 C8 C10 -160.2(3) 2_755
Fe1 Sn1 C8 C10 -37.8(3) .
C8 Sn1 C8 C9 -159.5(4) 2_755
Fe1 Sn1 C8 C9 -40.7(3) 2_755
Fe1 Sn1 C8 C9 81.7(3) .
C8 Sn1 C8 C11 -39.3(3) 2_755
Fe1 Sn1 C8 C11 79.5(3) 2_755
Fe1 Sn1 C8 C11 -158.1(3) .
