#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/7000015.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_7000015
_journal_name_full               'Dalton Trans.'
_journal_year                    2005
_publ_section_title
;
The synthesis of
[FeRu(CO)2(mu-CO)2(eta-C5H5)(eta-C5Me5)] and convenient entries to its
organometallic chemistry
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
'Kirsty M Anderson'
'Jonathan P.H. Charmant'
'James Dennett'
'Selby A.R. Knox'
'A. Guy Orpen'
_chemical_formula_moiety         'C20 H23 Fe O3 Ru, B F4'
_chemical_formula_sum            'C20 H23 B F4 Fe O3 Ru'
_chemical_formula_weight         555.11
_symmetry_cell_setting           Monoclinic
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'
_cell_length_a                   24.5308(2)
_cell_length_b                   12.6289(2)
_cell_length_c                   15.15240(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.9120(10)
_cell_angle_gamma                90.00
_cell_volume                     4257.40(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    164
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    none
_exptl_crystal_F_000             2224
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Frames each covering 0.3 \% in \w'
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13119
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         27.47
_reflns_number_total             4856
_reflns_number_gt                3990
_reflns_threshold_expression     >2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4856
_refine_ls_number_parameters     285
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.139798(8) 0.691735(14) 0.664352(13) 0.01971(6) Uani 1 1 d . . .
Fe1 Fe 0.124113(16) 0.77639(3) 0.49160(2) 0.02439(9) Uani 1 1 d . . .
C1 C 0.18533(12) 0.5706(2) 0.6628(2) 0.0339(6) Uani 1 1 d . . .
C2 C 0.17992(12) 0.6969(2) 0.47973(19) 0.0316(6) Uani 1 1 d . . .
C3 C 0.08921(11) 0.6518(2) 0.51665(18) 0.0296(5) Uani 1 1 d . . .
C4 C 0.17823(11) 0.8244(2) 0.62069(18) 0.0256(5) Uani 1 1 d D . .
H4A H 0.1681(11) 0.8881(16) 0.6409(18) 0.031 Uiso 1 1 d D . .
C5 C 0.22835(11) 0.7722(2) 0.68594(19) 0.0308(6) Uani 1 1 d D . .
H5A H 0.2509(11) 0.7226(19) 0.6663(19) 0.037 Uiso 1 1 d D . .
H5B H 0.2484(11) 0.798(2) 0.7509(14) 0.037 Uiso 1 1 d D . .
C10 C 0.11947(16) 0.8732(3) 0.3778(2) 0.0527(9) Uani 1 1 d . . .
H10 H 0.1512 0.8801 0.3579 0.063 Uiso 1 1 calc R . .
C11 C 0.07234(15) 0.7979(3) 0.3423(2) 0.0526(9) Uani 1 1 d . . .
H11 H 0.0667 0.7453 0.2944 0.063 Uiso 1 1 calc R . .
C12 C 0.03525(14) 0.8154(3) 0.3914(2) 0.0499(8) Uani 1 1 d . . .
H12 H 0.0001 0.7764 0.3817 0.060 Uiso 1 1 calc R . .
C13 C 0.05908(14) 0.9001(3) 0.4569(2) 0.0447(8) Uani 1 1 d . . .
H13 H 0.0430 0.9277 0.4993 0.054 Uiso 1 1 calc R . .
C14 C 0.11095(16) 0.9369(2) 0.4485(2) 0.0507(8) Uani 1 1 d . . .
H14 H 0.1358 0.9941 0.4837 0.061 Uiso 1 1 calc R . .
C20 C 0.14439(11) 0.6547(2) 0.80877(17) 0.0267(5) Uani 1 1 d . . .
C21 C 0.09015(11) 0.6080(2) 0.73602(17) 0.0264(5) Uani 1 1 d . . .
C22 C 0.05207(10) 0.69208(19) 0.68149(17) 0.0249(5) Uani 1 1 d . . .
C23 C 0.08229(11) 0.79088(19) 0.71860(17) 0.0239(5) Uani 1 1 d . . .
C24 C 0.13898(11) 0.7672(2) 0.79817(17) 0.0264(5) Uani 1 1 d . . .
C30 C 0.19458(13) 0.5968(3) 0.8886(2) 0.0456(8) Uani 1 1 d . . .
H30A H 0.1970 0.5243 0.8674 0.068 Uiso 1 1 calc R . .
H30B H 0.1868 0.5949 0.9469 0.068 Uiso 1 1 calc R . .
H30C H 0.2327 0.6335 0.9035 0.068 Uiso 1 1 calc R . .
C31 C 0.07504(13) 0.4921(2) 0.7280(2) 0.0413(7) Uani 1 1 d . . .
H31A H 0.0579 0.4741 0.7740 0.062 Uiso 1 1 calc R . .
H31B H 0.1116 0.4504 0.7433 0.062 Uiso 1 1 calc R . .
H31C H 0.0458 0.4760 0.6616 0.062 Uiso 1 1 calc R . .
C32 C -0.01100(11) 0.6811(2) 0.60396(19) 0.0355(6) Uani 1 1 d . . .
H32A H -0.0196 0.7392 0.5572 0.053 Uiso 1 1 calc R . .
H32B H -0.0394 0.6835 0.6340 0.053 Uiso 1 1 calc R . .
H32C H -0.0151 0.6133 0.5702 0.053 Uiso 1 1 calc R . .
C33 C 0.05647(13) 0.9003(2) 0.6911(2) 0.0343(6) Uani 1 1 d . . .
H33A H 0.0188 0.8965 0.6321 0.051 Uiso 1 1 calc R . .
H33B H 0.0852 0.9453 0.6790 0.051 Uiso 1 1 calc R . .
H33C H 0.0486 0.9303 0.7443 0.051 Uiso 1 1 calc R . .
C34 C 0.18316(12) 0.8462(2) 0.86294(19) 0.0380(6) Uani 1 1 d . . .
H34A H 0.1747 0.8603 0.9195 0.057 Uiso 1 1 calc R . .
H34B H 0.1798 0.9122 0.8269 0.057 Uiso 1 1 calc R . .
H34C H 0.2240 0.8179 0.8848 0.057 Uiso 1 1 calc R . .
B1 B 0.13132(14) 0.8293(3) 0.1263(2) 0.0348(7) Uani 1 1 d . . .
F4 F 0.07788(7) 0.87737(15) 0.06287(13) 0.0580(5) Uani 1 1 d . . .
F3 F 0.11827(9) 0.74632(16) 0.17235(14) 0.0606(5) Uani 1 1 d . . .
F2 F 0.16528(8) 0.90370(15) 0.19466(14) 0.0616(5) Uani 1 1 d . . .
F1 F 0.16278(9) 0.79363(18) 0.07502(14) 0.0670(6) Uani 1 1 d . . .
O1 O 0.21053(10) 0.49460(18) 0.66511(17) 0.0582(6) Uani 1 1 d . . .
O2 O 0.21550(9) 0.64490(16) 0.47132(16) 0.0490(5) Uani 1 1 d . . .
O3 O 0.05739(9) 0.58174(17) 0.47872(14) 0.0473(5) Uani 1 1 d . . .