#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006532.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_2006532
loop_
_publ_author_name
'Abboud, K. A.'
'Yin, J.'
'Jones, W.'
_publ_section_title
;
 Carbonylchloro(\h^5^-cyclopentadienyl)(1-ethoxybutylidene)ruthenium
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9700011
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Ru (C5 H5 ) (C6 H12 O )Cl (C O )]'
_chemical_formula_sum            'C12 H17 Cl O2 Ru'
_chemical_formula_weight         329.78
_chemical_name_systematic
;
carbonylchloro(\h^5^-cyclopentadienyl)(1-ethoxybutylidene)ruthenium
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXTL5
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9790(10)
_cell_length_b                   15.649(2)
_cell_length_c                   12.515(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1366.8(3)
_computing_cell_refinement       'Siemens SHELXTL plus'
_computing_data_collection       'Siemens SHELXTL plus (Siemens 1990)'
_computing_data_reduction        'Siemens SHELXTL plus'
_computing_molecular_graphics    'Siemens SHELXTL5'
_computing_publication_material  'Siemens SHELXTL5'
_computing_structure_refinement  'Siemens SHELXTL5'
_computing_structure_solution    'Siemens SHELXTL5 (Sheldrick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1923
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       Needles
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.392
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1260
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_obs          0.0262
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.6300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0545
_refine_ls_wR_factor_obs         0.0523
_reflns_number_observed          1034
_reflns_number_total             1260
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    qb0009.cif
_[local]_cod_data_source_block   1
_cod_database_code               2006532
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'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ru 0.0341(2) 0.0350(2) 0.0405(2) -0.0013(2) -0.0018(4) 0.0002(4)
Cl 0.0418(8) 0.0603(10) 0.0685(11) -0.0094(9) 0.0098(10) 0.0018(9)
C1 0.047(4) 0.069(5) 0.046(4) 0.012(4) 0.000(4) -0.006(4)
C2 0.064(5) 0.056(5) 0.048(5) -0.011(4) 0.024(5) -0.006(4)
C3 0.082(6) 0.060(5) 0.036(3) 0.002(4) -0.004(4) 0.004(3)
C4 0.053(4) 0.060(4) 0.055(4) -0.006(3) 0.002(4) -0.015(4)
C5 0.075(5) 0.043(4) 0.053(4) 0.007(4) 0.018(4) -0.010(4)
C6 0.053(3) 0.054(3) 0.063(6) 0.006(3) -0.008(5) 0.005(6)
O6 0.106(4) 0.056(3) 0.130(8) 0.026(3) -0.039(5) 0.000(4)
O7 0.064(3) 0.041(3) 0.050(3) -0.004(2) -0.013(3) 0.000(2)
C7 0.027(3) 0.044(4) 0.046(4) 0.000(3) 0.005(3) -0.001(3)
C8 0.048(3) 0.044(4) 0.051(4) 0.000(3) -0.006(3) -0.010(3)
C9 0.064(5) 0.053(5) 0.086(6) -0.017(4) 0.013(5) -0.011(4)
C10 0.059(4) 0.049(5) 0.112(7) -0.015(4) -0.010(5) -0.002(5)
C11 0.078(5) 0.038(4) 0.073(5) -0.002(4) -0.016(5) -0.001(4)
C12 0.073(6) 0.060(5) 0.063(5) 0.012(4) -0.009(4) 0.012(4)
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Ru 0.12238(6) 0.44582(2) 0.00000(3) 0.03653(12) Uani d . 1 Ru
Cl -0.1461(3) 0.38660(12) 0.0974(2) 0.0569(5) Uani d . 1 Cl
C1 0.3850(11) 0.3847(5) -0.0696(5) 0.054(2) Uani d . 1 C
H1 0.5099 0.3798 -0.0344 0.065 Uiso calc R 1 H
C2 0.3234(13) 0.4539(5) -0.1338(7) 0.056(2) Uani d . 1 C
H2 0.4003 0.5040 -0.1530 0.067 Uiso calc R 1 H
C3 0.1457(12) 0.4301(5) -0.1805(5) 0.059(2) Uani d . 1 C
H3 0.0746 0.4629 -0.2342 0.071 Uiso calc R 1 H
C4 0.0942(10) 0.3518(5) -0.1400(6) 0.056(2) Uani d . 1 C
H4 -0.0217 0.3199 -0.1590 0.067 Uiso calc R 1 H
C5 0.2417(11) 0.3228(5) -0.0697(6) 0.057(2) Uani d . 1 C
H5 0.2469 0.2671 -0.0339 0.069 Uiso calc R 1 H
C6 0.0105(10) 0.5528(4) -0.0109(10) 0.057(2) Uani d . 1 C
O6 -0.0477(9) 0.6188(4) -0.0277(6) 0.097(3) Uani d . 1 O
O7 0.3393(7) 0.4322(3) 0.1994(4) 0.0516(12) Uani d . 1 O
C7 0.2558(9) 0.4814(5) 0.1293(6) 0.039(2) Uani d . 1 C
C8 0.3045(9) 0.5730(4) 0.1591(6) 0.048(2) Uani d . 1 C
H8A 0.3325 0.5764 0.2349 0.057 Uiso calc R 1 H
H8B 0.1959 0.6098 0.1442 0.057 Uiso calc R 1 H
C9 0.4784(11) 0.6029(5) 0.0948(7) 0.068(2) Uani d . 1 C
H9A 0.5833 0.5631 0.1053 0.081 Uiso calc R 1 H
H9B 0.4465 0.6032 0.0194 0.081 Uiso calc R 1 H
C10 0.5406(12) 0.6907(5) 0.1282(8) 0.073(2) Uani d . 1 C
H10A 0.6497 0.7078 0.0866 0.110 Uiso calc R 1 H
H10B 0.5743 0.6902 0.2025 0.110 Uiso calc R 1 H
H10C 0.4376 0.7303 0.1167 0.110 Uiso calc R 1 H
C11 0.3363(12) 0.3382(4) 0.1951(6) 0.063(2) Uani d . 1 C
H11A 0.4185 0.3182 0.1378 0.075 Uiso calc R 1 H
H11B 0.2071 0.3182 0.1814 0.075 Uiso calc R 1 H
C12 0.4051(12) 0.3045(5) 0.2988(6) 0.066(2) Uani d . 1 C
H12A 0.4039 0.2431 0.2970 0.098 Uiso calc R 1 H
H12B 0.3226 0.3242 0.3550 0.098 Uiso calc R 1 H
H12C 0.5333 0.3242 0.3116 0.098 Uiso calc R 1 H
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'
Cl Cl 0.1484 0.1585 '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_publ_flag
C6 Ru C7 90.3(4) yes
C6 Ru C2 99.3(4) ?
C7 Ru C2 108.2(3) ?
C6 Ru C1 134.5(4) ?
C7 Ru C1 93.1(3) ?
C2 Ru C1 37.2(3) ?
C6 Ru C5 153.1(5) ?
C7 Ru C5 112.7(3) ?
C2 Ru C5 61.3(3) ?
C1 Ru C5 35.9(2) ?
C6 Ru C3 93.1(4) ?
C7 Ru C3 145.1(3) ?
C2 Ru C3 37.0(3) ?
C1 Ru C3 60.7(3) ?
C5 Ru C3 60.1(3) ?
C6 Ru C4 119.1(4) ?
C7 Ru C4 149.1(3) ?
C2 Ru C4 60.5(3) ?
C1 Ru C4 60.0(3) ?
C5 Ru C4 36.4(3) ?
C3 Ru C4 35.0(2) ?
C6 Ru Cl 93.3(3) yes
C7 Ru Cl 93.5(2) yes
C2 Ru Cl 154.7(2) ?
C1 Ru Cl 131.7(2) ?
C5 Ru Cl 98.8(2) ?
C3 Ru Cl 120.9(2) ?
C4 Ru Cl 94.2(2) ?
C5 C1 C2 108.3(7) ?
C5 C1 Ru 73.2(4) ?
C2 C1 Ru 69.3(4) ?
C1 C2 C3 107.4(7) ?
C1 C2 Ru 73.5(4) ?
C3 C2 Ru 74.9(5) ?
C4 C3 C2 108.0(7) ?
C4 C3 Ru 73.3(4) ?
C2 C3 Ru 68.0(4) ?
C3 C4 C5 108.8(6) ?
C3 C4 Ru 71.8(4) ?
C5 C4 Ru 70.9(4) ?
C1 C5 C4 107.3(7) ?
C1 C5 Ru 70.9(4) ?
C4 C5 Ru 72.7(4) ?
O6 C6 Ru 172.6(11) ?
C7 O7 C11 123.9(6) ?
O7 C7 C8 106.9(6) ?
O7 C7 Ru 127.2(6) ?
C8 C7 Ru 125.5(5) ?
C7 C8 C9 109.7(5) ?
C10 C9 C8 111.3(6) ?
O7 C11 C12 108.7(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru C6 1.853(7) yes
Ru C7 1.948(8) yes
Ru C2 2.188(8) yes
Ru C1 2.244(7) yes
Ru C5 2.272(7) yes
Ru C3 2.278(7) yes
Ru C4 2.297(7) yes
Ru Cl 2.420(2) yes
C1 C5 1.393(10) ?
C1 C2 1.415(11) ?
C2 C3 1.421(12) ?
C3 C4 1.374(10) ?
C4 C5 1.428(10) ?
C6 O6 1.130(8) ?
O7 C7 1.304(8) ?
O7 C11 1.472(8) ?
C7 C8 1.520(10) ?
C8 C9 1.529(9) ?
C9 C10 1.501(9) ?
C11 C12 1.481(9) ?