#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:12:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178619 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/30/4073041.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_4073041
loop_
_publ_author_name
'Ohashi, Masato'
'Matsubara, Kouki'
'Suzuki, Hiroharu'
_publ_section_title
;
 Ruthenium Polyhydrido Clusters Having a Bridging Alkylzinc Group,
 [(η5-C5Me5)Ru(μ-H)]3(μ3-ZnR)n(μ3-H)2-nand
 [(η5-C5Me5)Ru]2(μ-ZnR)n(μ-H)4-n(R = Me and Et;n= 1 and 2)
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2330
_journal_paper_doi               10.1021/om070024f
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C32 H54 Ru3 Zn2'
_chemical_formula_sum            'C32 H54 Ru3 Zn2'
_chemical_formula_weight         872.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.279(3)
_cell_length_b                   11.279(3)
_cell_length_c                   16.137(5)
_cell_measurement_reflns_used    1722
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.08
_cell_volume                     1777.8(9)
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku R-AXIS CS'
_diffrn_measurement_method       'Rigaku R-AXIS CS imaging plate detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2603
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.592
_exptl_absorpt_correction_T_max  0.6252
_exptl_absorpt_correction_T_min  0.3573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). ABSCOR - Program for Absorption Correction, Rigaku
        Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.045
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0052(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1722
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0519
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                1563
_reflns_number_total             1722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070024fsi20070131_044348.cif
_cod_data_source_block           complex4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_cell_volume        1777.8(8)
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               4073041
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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 0.29351(4) 0.50985(4) 0.2500 0.03682(18) Uani 1 2 d S
Zn1 Zn 0.3333 0.6667 0.11940(7) 0.0554(3) Uani 1 3 d S
C1 C 0.3333 0.6667 -0.0040(8) 0.096(4) Uani 1 3 d SD
H1 H 0.404(5) 0.650(8) -0.023(2) 0.15(3) Uiso 1 1 d D
C2 C 0.1524(5) 0.3004(4) 0.2929(4) 0.0707(17) Uani 1 1 d .
C3 C 0.0299(8) 0.2529(7) 0.3495(6) 0.157(4) Uani 1 1 d .
H3A H 0.0191 0.1770 0.3822 0.235 Uiso 1 1 calc R
H3B H -0.0509 0.2250 0.3167 0.235 Uiso 1 1 calc R
H3C H 0.0437 0.3266 0.3854 0.235 Uiso 1 1 calc R
C4 C 0.2860(6) 0.3429(4) 0.1790(4) 0.0738(17) Uani 1 1 d .
C5 C 0.3699(6) 0.3651(6) 0.2500 0.077(3) Uani 1 2 d SD
C6 C 0.3246(13) 0.3434(8) 0.0899(5) 0.191(6) Uani 1 1 d .
H6A H 0.2908 0.3912 0.0571 0.286 Uiso 1 1 calc R
H6B H 0.2853 0.2508 0.0704 0.286 Uiso 1 1 calc R
H6C H 0.4225 0.3884 0.0851 0.286 Uiso 1 1 calc R
C7 C 0.5193(9) 0.4007(8) 0.2500 0.211(10) Uani 1 2 d SD
H7A H 0.527(5) 0.320(4) 0.2500 0.317 Uiso 1 2 d SD
H7B H 0.561(3) 0.453(3) 0.2989(6) 0.317 Uiso 1 1 d 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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
C4 Ru1 C4 63.7(3) . 10_556
C4 Ru1 C5 38.14(18) . .
C4 Ru1 C5 38.14(18) 10_556 .
C4 Ru1 C2 37.62(19) . 10_556
C4 Ru1 C2 62.6(2) 10_556 10_556
C5 Ru1 C2 62.82(19) . 10_556
C4 Ru1 C2 62.6(2) . .
C4 Ru1 C2 37.62(19) 10_556 .
C5 Ru1 C2 62.82(19) . .
C2 Ru1 C2 36.7(3) 10_556 .
C4 Ru1 Zn1 157.27(16) . 10_556
C4 Ru1 Zn1 94.58(15) 10_556 10_556
C5 Ru1 Zn1 119.98(7) . 10_556
C2 Ru1 Zn1 139.48(17) 10_556 10_556
C2 Ru1 Zn1 104.92(16) . 10_556
C4 Ru1 Zn1 94.58(15) . .
C4 Ru1 Zn1 157.27(16) 10_556 .
C5 Ru1 Zn1 119.98(7) . .
C2 Ru1 Zn1 104.92(16) 10_556 .
C2 Ru1 Zn1 139.48(17) . .
Zn1 Ru1 Zn1 105.85(4) 10_556 .
C4 Ru1 Ru1 129.24(15) . 2_665
C4 Ru1 Ru1 129.24(15) 10_556 2_665
C5 Ru1 Ru1 115.99(17) . 2_665
C2 Ru1 Ru1 161.43(17) 10_556 2_665
C2 Ru1 Ru1 161.43(17) . 2_665
Zn1 Ru1 Ru1 58.527(15) 10_556 2_665
Zn1 Ru1 Ru1 58.527(15) . 2_665
C4 Ru1 Ru1 143.81(17) . 3_565
C4 Ru1 Ru1 143.81(17) 10_556 3_565
C5 Ru1 Ru1 175.99(17) . 3_565
C2 Ru1 Ru1 120.92(13) 10_556 3_565
C2 Ru1 Ru1 120.92(13) . 3_565
Zn1 Ru1 Ru1 58.527(15) 10_556 3_565
Zn1 Ru1 Ru1 58.527(15) . 3_565
Ru1 Ru1 Ru1 60.0 2_665 3_565
C1 Zn1 Ru1 142.925(19) . 3_565
C1 Zn1 Ru1 142.925(19) . 2_665
Ru1 Zn1 Ru1 62.95(3) 3_565 2_665
C1 Zn1 Ru1 142.925(19) . .
Ru1 Zn1 Ru1 62.95(3) 3_565 .
Ru1 Zn1 Ru1 62.95(3) 2_665 .
Zn1 C1 H1 109(2) . .
C2 C2 C4 108.7(4) 10_556 10_556
C2 C2 C3 127.1(5) 10_556 .
C4 C2 C3 124.0(7) 10_556 .
C2 C2 Ru1 71.64(16) 10_556 .
C4 C2 Ru1 70.1(2) 10_556 .
C3 C2 Ru1 127.8(4) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 C5 107.7(5) 10_556 .
C2 C4 C6 124.6(8) 10_556 .
C5 C4 C6 127.1(7) . .
C2 C4 Ru1 72.3(3) 10_556 .
C5 C4 Ru1 71.9(3) . .
C6 C4 Ru1 128.1(4) . .
C4 C5 C4 106.9(6) . 10_556
C4 C5 C7 126.5(3) . .
C4 C5 C7 126.5(3) 10_556 .
C4 C5 Ru1 70.0(3) . .
C4 C5 Ru1 70.0(3) 10_556 .
C7 C5 Ru1 126.7(4) . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 112(3) . .
C5 C7 H7B 107(2) . .
H7A C7 H7B 109.7(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C4 2.169(4) .
Ru1 C4 2.169(4) 10_556
Ru1 C5 2.194(5) .
Ru1 C2 2.198(4) 10_556
Ru1 C2 2.198(4) .
Ru1 Zn1 2.6414(11) 10_556
Ru1 Zn1 2.6414(10) .
Ru1 Ru1 2.7581(9) 2_665
Ru1 Ru1 2.7581(9) 3_565
Zn1 C1 1.992(12) .
Zn1 Ru1 2.6414(10) 3_565
Zn1 Ru1 2.6414(11) 2_665
C1 H1 0.959(11) .
C2 C2 1.385(13) 10_556
C2 C4 1.408(7) 10_556
C2 C3 1.513(8) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 C2 1.408(7) 10_556
C4 C5 1.426(7) .
C4 C6 1.503(9) .
C5 C4 1.426(7) 10_556
C5 C7 1.525(10) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.960(18) .
C7 H7B 0.956(12) .
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
_geom_torsion_site_symmetry_4
C4 Ru1 Zn1 C1 10.08(17) . .
C4 Ru1 Zn1 C1 26.8(4) 10_556 .
C5 Ru1 Zn1 C1 40.22(18) . .
C2 Ru1 Zn1 C1 -26.69(14) 10_556 .
C2 Ru1 Zn1 C1 -41.92(19) . .
Zn1 Ru1 Zn1 C1 180.000(1) 10_556 .
Ru1 Ru1 Zn1 C1 144.109(7) 2_665 .
Ru1 Ru1 Zn1 C1 -144.109(7) 3_565 .
C4 Ru1 Zn1 Ru1 154.19(17) . 3_565
C4 Ru1 Zn1 Ru1 170.9(4) 10_556 3_565
C5 Ru1 Zn1 Ru1 -175.67(17) . 3_565
C2 Ru1 Zn1 Ru1 117.42(14) 10_556 3_565
C2 Ru1 Zn1 Ru1 102.2(2) . 3_565
Zn1 Ru1 Zn1 Ru1 -35.891(7) 10_556 3_565
Ru1 Ru1 Zn1 Ru1 -71.782(14) 2_665 3_565
C4 Ru1 Zn1 Ru1 -134.03(17) . 2_665
C4 Ru1 Zn1 Ru1 -117.3(4) 10_556 2_665
C5 Ru1 Zn1 Ru1 -103.89(18) . 2_665
C2 Ru1 Zn1 Ru1 -170.80(14) 10_556 2_665
C2 Ru1 Zn1 Ru1 173.97(19) . 2_665
Zn1 Ru1 Zn1 Ru1 35.891(7) 10_556 2_665
Ru1 Ru1 Zn1 Ru1 71.782(14) 3_565 2_665
C4 Ru1 C2 C2 -37.1(2) . 10_556
C4 Ru1 C2 C2 -118.7(3) 10_556 10_556
C5 Ru1 C2 C2 -80.18(12) . 10_556
Zn1 Ru1 C2 C2 163.42(8) 10_556 10_556
Zn1 Ru1 C2 C2 25.11(12) . 10_556
Ru1 Ru1 C2 C2 -171.2(4) 2_665 10_556
Ru1 Ru1 C2 C2 101.47(12) 3_565 10_556
C4 Ru1 C2 C4 81.7(5) . 10_556
C5 Ru1 C2 C4 38.5(3) . 10_556
C2 Ru1 C2 C4 118.7(3) 10_556 10_556
Zn1 Ru1 C2 C4 -77.9(3) 10_556 10_556
Zn1 Ru1 C2 C4 143.8(3) . 10_556
Ru1 Ru1 C2 C4 -52.5(6) 2_665 10_556
Ru1 Ru1 C2 C4 -139.8(3) 3_565 10_556
C4 Ru1 C2 C3 -160.2(7) . .
C4 Ru1 C2 C3 118.1(8) 10_556 .
C5 Ru1 C2 C3 156.7(7) . .
C2 Ru1 C2 C3 -123.2(7) 10_556 .
Zn1 Ru1 C2 C3 40.3(7) 10_556 .
Zn1 Ru1 C2 C3 -98.0(7) . .
Ru1 Ru1 C2 C3 65.6(9) 2_665 .
Ru1 Ru1 C2 C3 -21.7(7) 3_565 .
C4 Ru1 C4 C2 78.5(4) 10_556 10_556
C5 Ru1 C4 C2 116.2(5) . 10_556
C2 Ru1 C4 C2 36.2(4) . 10_556
Zn1 Ru1 C4 C2 97.2(5) 10_556 10_556
Zn1 Ru1 C4 C2 -108.6(3) . 10_556
Ru1 Ru1 C4 C2 -161.0(3) 2_665 10_556
Ru1 Ru1 C4 C2 -69.7(4) 3_565 10_556
C4 Ru1 C4 C5 -37.6(4) 10_556 .
C2 Ru1 C4 C5 -116.2(5) 10_556 .
C2 Ru1 C4 C5 -80.0(4) . .
Zn1 Ru1 C4 C5 -18.9(6) 10_556 .
Zn1 Ru1 C4 C5 135.2(3) . .
Ru1 Ru1 C4 C5 82.9(3) 2_665 .
Ru1 Ru1 C4 C5 174.2(2) 3_565 .
C4 Ru1 C4 C6 -161.0(8) 10_556 .
C5 Ru1 C4 C6 -123.3(9) . .
C2 Ru1 C4 C6 120.5(10) 10_556 .
C2 Ru1 C4 C6 156.7(9) . .
Zn1 Ru1 C4 C6 -142.3(7) 10_556 .
Zn1 Ru1 C4 C6 11.9(8) . .
Ru1 Ru1 C4 C6 -40.5(9) 2_665 .
Ru1 Ru1 C4 C6 50.9(9) 3_565 .
C2 C4 C5 C4 -3.3(6) 10_556 10_556
C6 C4 C5 C4 -174.9(4) . 10_556
Ru1 C4 C5 C4 60.6(4) . 10_556
C2 C4 C5 C7 174.7(5) 10_556 .
C6 C4 C5 C7 3.1(9) . .
Ru1 C4 C5 C7 -121.4(6) . .
C2 C4 C5 Ru1 -63.9(3) 10_556 .
C6 C4 C5 Ru1 124.5(6) . .
C4 Ru1 C5 C4 117.5(6) 10_556 .
C2 Ru1 C5 C4 38.0(3) 10_556 .
C2 Ru1 C5 C4 79.5(4) . .
Zn1 Ru1 C5 C4 171.7(3) 10_556 .
Zn1 Ru1 C5 C4 -54.2(4) . .
Ru1 Ru1 C5 C4 -121.2(3) 2_665 .
C4 Ru1 C5 C4 -117.5(6) . 10_556
C2 Ru1 C5 C4 -79.5(4) 10_556 10_556
C2 Ru1 C5 C4 -38.0(3) . 10_556
Zn1 Ru1 C5 C4 54.2(4) 10_556 10_556
Zn1 Ru1 C5 C4 -171.7(3) . 10_556
Ru1 Ru1 C5 C4 121.2(3) 2_665 10_556
C4 Ru1 C5 C7 121.2(3) . .
C4 Ru1 C5 C7 -121.2(3) 10_556 .
C2 Ru1 C5 C7 159.26(19) 10_556 .
C2 Ru1 C5 C7 -159.26(19) . .
Zn1 Ru1 C5 C7 -67.09(9) 10_556 .
Zn1 Ru1 C5 C7 67.09(9) . .
Ru1 Ru1 C5 C7 0.0 2_665 .
