#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:31:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179794 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/90/7009040.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_7009040
loop_
_publ_author_name
'Brait, Sabrina'
'Gervasio, Giuliana'
'Marabello, Domenica'
'Sappa, Enrico'
_publ_section_title
;
 Metal fragment condensation and carbon--carbon bond cleavage in
 reactions of [Fe3(CO)12] with internal propargyl alcohols. Structures
 of the “bow tie” acetylide complexes [Fe5(CO)14(C2R)2]
 (R =Me or Et)
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              989
_journal_paper_doi               10.1039/a908308a
_journal_year                    2000
_chemical_formula_sum            'C20 H6 Fe5 O14'
_chemical_formula_weight         749.50
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.784(2)
_cell_length_b                   20.684(6)
_cell_length_c                   14.325(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      10
_cell_volume                     2561.2(11)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens P3'
_computing_structure_refinement  'SHELXL-93 (Sheldrick,1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick,1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       ' Siemens P4 '
_diffrn_measurement_method       omega
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4809
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_T_max  0.176
_exptl_absorpt_correction_T_min  0.131
_exptl_absorpt_correction_type   'semi-empirical from psi-scan'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          '0.12 x 0.20 x 0.42 '
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         0.115
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0251P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0796
_refine_ls_wR_factor_obs         0.0656
_reflns_number_observed          2838
_reflns_number_total             4502
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908308a.txt
_cod_data_source_block           Fe5(CO)14(C2Me)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0251P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2561(1)
_cod_database_code               7009040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.13998(8) 0.53867(4) 0.16914(5) 0.0404(2) Uani 1 d . .
Fe2 Fe 0.19346(8) 0.54246(4) 0.34531(5) 0.0410(2) Uani 1 d . .
Fe3 Fe 0.12389(7) 0.65232(3) 0.25058(5) 0.0356(2) Uani 1 d . .
Fe4 Fe 0.38414(8) 0.69411(4) 0.20830(5) 0.0436(2) Uani 1 d . .
Fe5 Fe 0.16545(9) 0.77235(4) 0.25269(6) 0.0497(2) Uani 1 d . .
C1 C 0.2968(5) 0.5988(2) 0.2475(3) 0.0347(12) Uani 1 d . .
C2 C 0.3548(5) 0.5418(3) 0.2603(3) 0.0393(12) Uani 1 d . .
C3 C 0.5036(7) 0.5058(3) 0.2656(5) 0.057(2) Uani 1 d . .
H3A H 0.4908(68) 0.4622(29) 0.2665(41) 0.080 Uiso 1 d . .
H3B H 0.5374(63) 0.5074(28) 0.2035(40) 0.080 Uiso 1 d . .
H3C H 0.5879(65) 0.5221(27) 0.3137(39) 0.080 Uiso 1 d . .
C4 C 0.1863(6) 0.7101(2) 0.1469(3) 0.0381(12) Uani 1 d . .
C5 C 0.0411(6) 0.7209(2) 0.1385(3) 0.0389(12) Uani 1 d . .
C6 C -0.1104(7) 0.7310(4) 0.0762(5) 0.064(2) Uani 1 d . .
H6A H -0.1074(66) 0.7674(28) 0.0409(41) 0.080 Uiso 1 d . .
H6B H -0.1989(66) 0.7333(28) 0.1042(40) 0.080 Uiso 1 d . .
H6C H -0.1421(65) 0.6952(28) 0.0338(40) 0.080 Uiso 1 d . .
C11 C 0.2122(7) 0.4677(3) 0.1246(4) 0.059(2) Uani 1 d . .
O11 O 0.2630(5) 0.4225(2) 0.0958(4) 0.093(2) Uani 1 d . .
C12 C 0.1139(6) 0.5792(3) 0.0569(4) 0.0529(15) Uani 1 d . .
O12 O 0.0970(5) 0.6049(2) -0.0146(3) 0.0801(14) Uani 1 d . .
C13 C -0.0477(7) 0.5060(3) 0.1717(4) 0.065(2) Uani 1 d . .
O13 O -0.1645(5) 0.4832(3) 0.1730(4) 0.102(2) Uani 1 d . .
C21 C 0.2068(6) 0.4569(3) 0.3569(4) 0.0553(15) Uani 1 d . .
O21 O 0.2126(6) 0.4025(2) 0.3628(4) 0.088(2) Uani 1 d . .
C22 C 0.3263(7) 0.5613(3) 0.4528(4) 0.055(2) Uani 1 d . .
O22 O 0.4155(6) 0.5704(2) 0.5187(3) 0.089(2) Uani 1 d . .
C23 C 0.0166(7) 0.5444(3) 0.3902(4) 0.0537(15) Uani 1 d . .
O23 O -0.0944(5) 0.5451(2) 0.4217(3) 0.0825(14) Uani 1 d . .
C31 C -0.0736(6) 0.6334(3) 0.2391(4) 0.053(2) Uani 1 d . .
O31 O -0.2039(4) 0.6260(2) 0.2348(3) 0.0813(14) Uani 1 d . .
C32 C 0.1413(7) 0.6818(3) 0.3691(4) 0.057(2) Uani 1 d . .
O32 O 0.1435(6) 0.6926(2) 0.4485(3) 0.089(2) Uani 1 d . .
C41 C 0.4692(6) 0.6417(3) 0.1300(4) 0.0489(15) Uani 1 d . .
O41 O 0.5173(5) 0.6098(2) 0.0782(3) 0.0757(14) Uani 1 d . .
C42 C 0.5255(7) 0.6859(3) 0.3172(4) 0.064(2) Uani 1 d . .
O42 O 0.6085(5) 0.6804(3) 0.3864(3) 0.102(2) Uani 1 d . .
C43 C 0.4696(7) 0.7649(3) 0.1700(5) 0.075(2) Uani 1 d . .
O43 O 0.5255(6) 0.8094(3) 0.1447(5) 0.125(2) Uani 1 d . .
C51 C -0.0105(8) 0.7950(3) 0.2923(4) 0.065(2) Uani 1 d . .
O51 O -0.1237(6) 0.8066(2) 0.3151(3) 0.094(2) Uani 1 d . .
C52 C 0.1785(8) 0.8462(3) 0.1876(5) 0.072(2) Uani 1 d . .
O52 O 0.1838(6) 0.8923(2) 0.1470(4) 0.107(2) Uani 1 d . .
C53 C 0.3054(8) 0.7958(4) 0.3544(5) 0.084(2) Uani 1 d . .
O53 O 0.3930(7) 0.8112(3) 0.4192(4) 0.138(3) Uani 1 d . .
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'
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
_geom_angle_publ_flag
C11 Fe1 C13 94.9(3) . . ?
C11 Fe1 C12 93.6(3) . . ?
C13 Fe1 C12 102.9(3) . . ?
C11 Fe1 C1 117.1(2) . . ?
C13 Fe1 C1 139.0(2) . . ?
C12 Fe1 C1 100.0(2) . . ?
C11 Fe1 C2 84.8(2) . . ?
C13 Fe1 C2 136.9(2) . . ?
C12 Fe1 C2 120.1(2) . . ?
C1 Fe1 C2 36.2(2) . . ?
C11 Fe1 Fe2 112.2(2) . . ?
C13 Fe1 Fe2 90.0(2) . . ?
C12 Fe1 Fe2 150.2(2) . . ?
C1 Fe1 Fe2 55.56(13) . . ?
C2 Fe1 Fe2 51.64(13) . . ?
C11 Fe1 Fe3 162.3(2) . . ?
C13 Fe1 Fe3 101.8(2) . . ?
C12 Fe1 Fe3 88.4(2) . . ?
C1 Fe1 Fe3 45.34(13) . . ?
C2 Fe1 Fe3 79.04(15) . . ?
Fe2 Fe1 Fe3 62.50(3) . . ?
C21 Fe2 C23 92.1(3) . . ?
C21 Fe2 C22 96.5(3) . . ?
C23 Fe2 C22 99.2(3) . . ?
C21 Fe2 C2 90.4(2) . . ?
C23 Fe2 C2 164.5(2) . . ?
C22 Fe2 C2 95.7(2) . . ?
C21 Fe2 C1 124.9(2) . . ?
C23 Fe2 C1 136.1(2) . . ?
C22 Fe2 C1 99.0(2) . . ?
C2 Fe2 C1 35.7(2) . . ?
C21 Fe2 Fe1 93.5(2) . . ?
C23 Fe2 Fe1 110.3(2) . . ?
C22 Fe2 Fe1 148.4(2) . . ?
C2 Fe2 Fe1 54.24(13) . . ?
C1 Fe2 Fe1 51.61(12) . . ?
C21 Fe2 Fe3 154.4(2) . . ?
C23 Fe2 Fe3 91.7(2) . . ?
C22 Fe2 Fe3 107.9(2) . . ?
C2 Fe2 Fe3 79.69(15) . . ?
C1 Fe2 Fe3 44.62(13) . . ?
Fe1 Fe2 Fe3 61.60(3) . . ?
C31 Fe3 C32 94.7(3) . . ?
C31 Fe3 C1 130.7(2) . . ?
C32 Fe3 C1 106.8(2) . . ?
C31 Fe3 C4 116.6(2) . . ?
C32 Fe3 C4 120.0(2) . . ?
C1 Fe3 C4 90.3(2) . . ?
C31 Fe3 C5 83.2(2) . . ?
C32 Fe3 C5 116.2(2) . . ?
C1 Fe3 C5 122.1(2) . . ?
C4 Fe3 C5 35.1(2) . . ?
C31 Fe3 Fe5 111.2(2) . . ?
C32 Fe3 Fe5 70.3(2) . . ?
C1 Fe3 Fe5 117.69(14) . . ?
C4 Fe3 Fe5 51.43(13) . . ?
C5 Fe3 Fe5 52.47(13) . . ?
C31 Fe3 Fe4 160.3(2) . . ?
C32 Fe3 Fe4 100.2(2) . . ?
C1 Fe3 Fe4 56.45(14) . . ?
C4 Fe3 Fe4 44.25(14) . . ?
C5 Fe3 Fe4 78.70(13) . . ?
Fe5 Fe3 Fe4 62.88(3) . . ?
C31 Fe3 Fe1 83.6(2) . . ?
C32 Fe3 Fe1 136.2(2) . . ?
C1 Fe3 Fe1 50.24(14) . . ?
C4 Fe3 Fe1 98.98(14) . . ?
C5 Fe3 Fe1 106.99(13) . . ?
Fe5 Fe3 Fe1 150.18(4) . . ?
Fe4 Fe3 Fe1 94.26(3) . . ?
C31 Fe3 Fe2 89.5(2) . . ?
C32 Fe3 Fe2 80.4(2) . . ?
C1 Fe3 Fe2 53.01(14) . . ?
C4 Fe3 Fe2 142.96(14) . . ?
C5 Fe3 Fe2 162.20(13) . . ?
Fe5 Fe3 Fe2 144.99(4) . . ?
Fe4 Fe3 Fe2 105.63(3) . . ?
Fe1 Fe3 Fe2 55.91(3) . . ?
C43 Fe4 C41 93.4(3) . . ?
C43 Fe4 C42 94.6(3) . . ?
C41 Fe4 C42 100.4(3) . . ?
C43 Fe4 C4 96.9(3) . . ?
C41 Fe4 C4 105.7(2) . . ?
C42 Fe4 C4 150.7(2) . . ?
C43 Fe4 C1 173.1(2) . . ?
C41 Fe4 C1 79.9(2) . . ?
C42 Fe4 C1 85.1(2) . . ?
C4 Fe4 C1 86.6(2) . . ?
C43 Fe4 Fe3 141.2(2) . . ?
C41 Fe4 Fe3 114.8(2) . . ?
C42 Fe4 Fe3 105.2(2) . . ?
C4 Fe4 Fe3 51.47(15) . . ?
C1 Fe4 Fe3 45.01(12) . . ?
C43 Fe4 Fe5 86.3(2) . . ?
C41 Fe4 Fe5 154.3(2) . . ?
C42 Fe4 Fe5 105.2(2) . . ?
C4 Fe4 Fe5 49.08(15) . . ?
C1 Fe4 Fe5 100.47(12) . . ?
Fe3 Fe4 Fe5 56.64(3) . . ?
C53 Fe5 C51 100.1(3) . . ?
C53 Fe5 C52 95.3(3) . . ?
C51 Fe5 C52 94.6(3) . . ?
C53 Fe5 C4 129.7(3) . . ?
C51 Fe5 C4 126.8(2) . . ?
C52 Fe5 C4 97.4(2) . . ?
C53 Fe5 C5 163.5(3) . . ?
C51 Fe5 C5 91.2(2) . . ?
C52 Fe5 C5 95.7(2) . . ?
C4 Fe5 C5 36.2(2) . . ?
C53 Fe5 Fe3 110.7(2) . . ?
C51 Fe5 Fe3 97.5(2) . . ?
C52 Fe5 Fe3 148.7(2) . . ?
C4 Fe5 Fe3 52.62(14) . . ?
C5 Fe5 Fe3 55.38(13) . . ?
C53 Fe5 Fe4 86.5(2) . . ?
C51 Fe5 Fe4 157.8(2) . . ?
C52 Fe5 Fe4 106.0(2) . . ?
C4 Fe5 Fe4 43.24(14) . . ?
C5 Fe5 Fe4 78.64(14) . . ?
Fe3 Fe5 Fe4 60.48(3) . . ?
C2 C1 Fe3 146.7(4) . . ?
C2 C1 Fe1 74.4(3) . . ?
Fe3 C1 Fe1 84.4(2) . . ?
C2 C1 Fe2 67.1(3) . . ?
Fe3 C1 Fe2 82.4(2) . . ?
Fe1 C1 Fe2 72.83(15) . . ?
C2 C1 Fe4 134.8(4) . . ?
Fe3 C1 Fe4 78.5(2) . . ?
Fe1 C1 Fe4 129.2(2) . . ?
Fe2 C1 Fe4 148.4(2) . . ?
C1 C2 C3 141.8(5) . . ?
C1 C2 Fe2 77.2(3) . . ?
C3 C2 Fe2 132.2(4) . . ?
C1 C2 Fe1 69.5(3) . . ?
C3 C2 Fe1 134.2(4) . . ?
Fe2 C2 Fe1 74.1(2) . . ?
C2 C3 H3A 112.7(39) . . ?
C2 C3 H3B 109.7(33) . . ?
H3A C3 H3B 96.1(48) . . ?
C2 C3 H3C 114.1(34) . . ?
H3A C3 H3C 114.3(51) . . ?
H3B C3 H3C 108.2(47) . . ?
C5 C4 Fe4 157.1(4) . . ?
C5 C4 Fe5 74.8(3) . . ?
Fe4 C4 Fe5 87.7(2) . . ?
C5 C4 Fe3 77.3(3) . . ?
Fe4 C4 Fe3 84.3(2) . . ?
Fe5 C4 Fe3 75.9(2) . . ?
C4 C5 C6 148.9(5) . . ?
C4 C5 Fe5 69.0(3) . . ?
C6 C5 Fe5 133.6(4) . . ?
C4 C5 Fe3 67.6(3) . . ?
C6 C5 Fe3 133.3(4) . . ?
Fe5 C5 Fe3 72.2(2) . . ?
C5 C6 H6A 109.9(38) . . ?
C5 C6 H6B 118.3(36) . . ?
H6A C6 H6B 107.7(52) . . ?
C5 C6 H6C 113.5(35) . . ?
H6A C6 H6C 108.6(51) . . ?
H6B C6 H6C 98.0(48) . . ?
O11 C11 Fe1 178.0(5) . . ?
O12 C12 Fe1 179.8(6) . . ?
O13 C13 Fe1 177.5(6) . . ?
O21 C21 Fe2 178.5(6) . . ?
O22 C22 Fe2 175.9(5) . . ?
O23 C23 Fe2 177.9(5) . . ?
O31 C31 Fe3 174.2(6) . . ?
O32 C32 Fe3 170.4(6) . . ?
O41 C41 Fe4 177.1(5) . . ?
O42 C42 Fe4 177.4(6) . . ?
O43 C43 Fe4 178.8(7) . . ?
O51 C51 Fe5 176.8(6) . . ?
O52 C52 Fe5 178.7(7) . . ?
O53 C53 Fe5 179.2(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C11 1.764(6) . ?
Fe1 C13 1.788(7) . ?
Fe1 C12 1.791(6) . ?
Fe1 C1 2.038(4) . ?
Fe1 C2 2.096(5) . ?
Fe1 Fe2 2.4849(11) . ?
Fe1 Fe3 2.6394(12) . ?
Fe2 C21 1.779(7) . ?
Fe2 C23 1.784(6) . ?
Fe2 C22 1.801(6) . ?
Fe2 C2 2.026(5) . ?
Fe2 C1 2.145(5) . ?
Fe2 Fe3 2.6615(11) . ?
Fe3 C31 1.757(6) . ?
Fe3 C32 1.784(6) . ?
Fe3 C1 1.886(5) . ?
Fe3 C4 2.055(5) . ?
Fe3 C5 2.169(5) . ?
Fe3 Fe5 2.5088(13) . ?
Fe3 Fe4 2.6141(11) . ?
Fe4 C43 1.776(7) . ?
Fe4 C41 1.813(6) . ?
Fe4 C42 1.820(6) . ?
Fe4 C4 1.833(5) . ?
Fe4 C1 2.223(5) . ?
Fe4 Fe5 2.6736(11) . ?
Fe5 C53 1.798(7) . ?
Fe5 C51 1.801(7) . ?
Fe5 C52 1.803(7) . ?
Fe5 C4 2.022(5) . ?
Fe5 C5 2.090(5) . ?
C1 C2 1.285(6) . ?
C2 C3 1.495(7) . ?
C3 H3A 0.91(6) . ?
C3 H3B 0.99(6) . ?
C3 H3C 0.98(5) . ?
C4 C5 1.279(6) . ?
C5 C6 1.480(7) . ?
C6 H6A 0.91(6) . ?
C6 H6B 0.94(6) . ?
C6 H6C 0.97(6) . ?
C11 O11 1.143(6) . ?
C12 O12 1.140(6) . ?
C13 O13 1.133(6) . ?
C21 O21 1.130(6) . ?
C22 O22 1.131(6) . ?
C23 O23 1.145(6) . ?
C31 O31 1.146(6) . ?
C32 O32 1.156(6) . ?
C41 O41 1.130(6) . ?
C42 O42 1.127(6) . ?
C43 O43 1.132(7) . ?
C51 O51 1.126(7) . ?
C52 O52 1.123(7) . ?
C53 O53 1.141(7) . ?
