#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:09:40 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178597 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/08/4070859.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_4070859
loop_
_publ_author_name
'Fairchild, Robert M.'
'Holman, K. Travis'
_publ_section_title
;
 [(η5-C5Me4CH2R)Ru(η6-arene)]+and [(η5-C5Me4CH2R)Ru(CH3CN)3]+Compounds
 Possessing Pendant Arms
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1823
_journal_paper_doi               10.1021/om701084m
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C16 H21 Cl O Ru'
_chemical_formula_weight         365.85
_chemical_name_common            '[(Cp*OH)Ru(benzene)]Cl'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0438(5)
_cell_length_b                   13.2365(7)
_cell_length_c                   12.6151(7)
_cell_measurement_reflns_used    7484
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      56.588
_cell_measurement_theta_min      5.455
_cell_volume                     1510.13(14)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics
'X-SEED, L. Barbour (1999);http://x-seed.net/'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART platform CCD, Bruker'
_diffrn_measurement_method       '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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6711
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.8124
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1914
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0196
_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)+(0.0297P)²+0.1475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0474
_reflns_number_gt                1789
_reflns_number_total             1914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701084m-ccdc634127.cif
_cod_data_source_block           CpOH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Cmc21
_cod_database_code               4070859
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, 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'
'-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
Ru1 Ru 0.0000 0.125182(16) -0.01091(2) 0.01399(7) Uani 1 2 d S
Cl1 Cl 0.0000 0.45897(7) -0.41466(8) 0.02973(19) Uani 1 2 d S
C2 C 0.1295(4) 0.0939(3) -0.1537(2) 0.0175(5) Uani 1 1 d .
C9 C 0.1337(5) 0.1199(2) 0.1339(3) 0.0272(9) Uani 1 1 d .
C1 C 0.0000 0.1520(3) -0.1812(3) 0.0185(7) Uani 1 2 d S
C7 C 0.0000 0.2705(3) 0.0791(3) 0.0311(8) Uani 1 2 d S
C10 C 0.0000 0.0698(3) 0.1521(3) 0.0270(8) Uani 1 2 d S
C4 C 0.0000 0.2522(3) -0.2357(3) 0.0232(7) Uani 1 2 d S
C3 C 0.0792(3) 0.00087(17) -0.10786(19) 0.0178(4) Uani 1 1 d .
C5 C 0.2871(3) 0.1211(2) -0.1740(2) 0.0265(5) Uani 1 1 d .
C8 C 0.1343(3) 0.2199(2) 0.0977(2) 0.0287(6) Uani 1 1 d .
C6 C 0.1770(3) -0.0826(2) -0.0702(2) 0.0279(6) Uani 1 1 d .
O1 O 0.0000 0.2355(2) -0.3468(2) 0.0251(6) Uani 1 2 d S
H6B H 0.128(3) -0.119(2) -0.029(3) 0.028(9) Uiso 1 1 d .
H9 H 0.220(4) 0.088(3) 0.131(3) 0.028(7) Uiso 1 1 d .
H5A H 0.293(3) 0.185(2) -0.181(2) 0.019(7) Uiso 1 1 d .
H4A H 0.076(3) 0.290(2) -0.212(3) 0.029(8) Uiso 1 1 d .
H5B H 0.342(3) 0.099(2) -0.123(3) 0.022(8) Uiso 1 1 d .
H11 H 0.196(5) -0.125(3) -0.124(4) 0.058(13) Uiso 1 1 d .
H6A H 0.273(3) -0.059(2) -0.042(2) 0.027(7) Uiso 1 1 d .
H5C H 0.321(4) 0.081(3) -0.237(3) 0.039(9) Uiso 1 1 d .
H1 H 0.0000 0.275(4) -0.369(4) 0.023(14) Uiso 1 2 d S
H10 H 0.0000 0.010(5) 0.155(5) 0.047(15) Uiso 1 2 d S
H7 H 0.0000 0.335(5) 0.055(4) 0.055(15) Uiso 1 2 d S
H8 H 0.227(4) 0.250(2) 0.078(2) 0.034(8) Uiso 1 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
C3 Ru1 C3 38.51(12) 3 .
C3 Ru1 C1 64.39(11) 3 .
C3 Ru1 C1 64.39(11) . .
C3 Ru1 C10 106.04(12) 3 .
C3 Ru1 C10 106.04(12) . .
C1 Ru1 C10 169.77(13) . .
C3 Ru1 C2 38.40(11) 3 3
C3 Ru1 C2 64.49(11) . 3
C1 Ru1 C2 38.62(10) . 3
C10 Ru1 C2 135.38(11) . 3
C3 Ru1 C2 64.49(11) 3 .
C3 Ru1 C2 38.40(11) . .
C1 Ru1 C2 38.62(10) . .
C10 Ru1 C2 135.38(11) . .
C2 Ru1 C2 64.73(17) 3 .
C3 Ru1 C9 128.84(10) 3 .
C3 Ru1 C9 105.27(11) . .
C1 Ru1 C9 145.85(11) . .
C10 Ru1 C9 37.26(11) . .
C2 Ru1 C9 167.24(11) 3 .
C2 Ru1 C9 112.63(9) . .
C3 Ru1 C9 105.27(11) 3 3
C3 Ru1 C9 128.84(10) . 3
C1 Ru1 C9 145.85(11) . 3
C10 Ru1 C9 37.26(11) . 3
C2 Ru1 C9 112.63(9) 3 3
C2 Ru1 C9 167.24(11) . 3
C9 Ru1 C9 66.9(2) . 3
C3 Ru1 C8 163.00(9) 3 .
C3 Ru1 C8 126.54(10) . .
C1 Ru1 C8 121.15(10) . .
C10 Ru1 C8 66.91(12) . .
C2 Ru1 C8 155.27(12) 3 .
C2 Ru1 C8 108.81(11) . .
C9 Ru1 C8 37.01(11) . .
C9 Ru1 C8 78.76(12) 3 .
C3 Ru1 C8 126.54(10) 3 3
C3 Ru1 C8 163.00(9) . 3
C1 Ru1 C8 121.15(10) . 3
C10 Ru1 C8 66.91(12) . 3
C2 Ru1 C8 108.81(11) 3 3
C2 Ru1 C8 155.27(12) . 3
C9 Ru1 C8 78.76(12) . 3
C9 Ru1 C8 37.01(11) 3 3
C8 Ru1 C8 66.36(14) . 3
C3 Ru1 C7 159.85(7) 3 .
C3 Ru1 C7 159.85(7) . .
C1 Ru1 C7 111.17(14) . .
C10 Ru1 C7 79.06(15) . .
C2 Ru1 C7 125.56(12) 3 .
C2 Ru1 C7 125.56(12) . .
C9 Ru1 C7 66.66(11) . .
C9 Ru1 C7 66.66(11) 3 .
C8 Ru1 C7 36.83(8) . .
C8 Ru1 C7 36.83(8) 3 .
C3 C2 C1 107.3(3) . .
C3 C2 C5 125.4(3) . .
C1 C2 C5 127.2(3) . .
C3 C2 Ru1 70.17(15) . .
C1 C2 Ru1 70.29(18) . .
C5 C2 Ru1 127.4(2) . .
C10 C9 C8 120.4(3) . .
C10 C9 Ru1 71.0(2) . .
C8 C9 Ru1 72.58(18) . .
C2 C1 C2 108.4(3) 3 .
C2 C1 C4 125.72(17) 3 .
C2 C1 C4 125.72(17) . .
C2 C1 Ru1 71.09(17) 3 .
C2 C1 Ru1 71.09(17) . .
C4 C1 Ru1 126.7(2) . .
C8 C7 C8 119.4(4) 3 .
C8 C7 Ru1 71.04(18) 3 .
C8 C7 Ru1 71.04(18) . .
C9 C10 C9 119.8(4) . 3
C9 C10 Ru1 71.7(2) . .
C9 C10 Ru1 71.7(2) 3 .
O1 C4 C1 108.4(3) . .
C3 C3 C2 108.51(16) 3 .
C3 C3 C6 126.33(15) 3 .
C2 C3 C6 125.1(2) . .
C3 C3 Ru1 70.75(6) 3 .
C2 C3 Ru1 71.43(15) . .
C6 C3 Ru1 125.25(18) . .
C9 C8 C7 120.1(3) . .
C9 C8 Ru1 70.41(18) . .
C7 C8 Ru1 72.13(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C3 2.172(2) 3
Ru1 C3 2.172(2) .
Ru1 C1 2.178(3) .
Ru1 C10 2.183(4) .
Ru1 C2 2.188(3) 3
Ru1 C2 2.188(3) .
Ru1 C9 2.192(4) .
Ru1 C9 2.192(4) 3
Ru1 C8 2.220(2) .
Ru1 C8 2.220(2) 3
Ru1 C7 2.234(4) .
C2 C3 1.434(4) .
C2 C1 1.444(4) .
C2 C5 1.492(4) .
C9 C10 1.397(4) .
C9 C8 1.400(4) .
C1 C2 1.444(4) 3
C1 C4 1.494(5) .
C7 C8 1.407(3) 3
C7 C8 1.407(3) .
C10 C9 1.397(4) 3
C4 O1 1.419(4) .
C3 C3 1.432(5) 3
C3 C6 1.493(3) .
