#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:28:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178566 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/75/4067572.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_4067572
loop_
_publ_author_name
'Field, Leslie D.'
'Magill, Alison M.'
'Shearer, Timothy K.'
'Colbran, Stephen B.'
'Lee, Sang T.'
'Dalgarno, Scott J.'
'Bhadbhade, Mohan M.'
_publ_section_title
;
 Controlled Synthesis of Dinuclear Acetylide-Bridged Ruthenium Complexes
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              957
_journal_paper_doi               10.1021/om901019y
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C23 H43 P4 Ru'
_chemical_formula_weight         544.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.199(4)
_cell_angle_beta                 92.234(3)
_cell_angle_gamma                104.126(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0216(8)
_cell_length_b                   9.1604(7)
_cell_length_c                   17.2534(15)
_cell_measurement_reflns_used    1769
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.67
_cell_measurement_theta_min      2.31
_cell_volume                     1371.5(2)
_computing_cell_refinement
;
APEX2(Bruker, 2007, Bruker AXS Inc.,Madison, USA)
;
_computing_data_collection
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_data_reduction
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_molecular_graphics    'SHELXTL-Plus. Sheldrick, G. M. (2008)'
_computing_structure_refinement  'SHELXL-97. Sheldrick, G. M. (2008)'
_computing_structure_solution    'SHELXS-97. Sheldrick, G. M. (2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Area Detector'
_diffrn_measurement_method       'φ and ω'
_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  0.1404
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35383
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.8479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'very thin plate'
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0427
_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)+(0.1000P)²+0.1591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                2958
_reflns_number_total             4791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901019y_si_001.cif
_cod_data_source_block           tim2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_database_code               4067572
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.16012(6) 0.52108(6) 0.76730(3) 0.01668(18) Uani 1 1 d .
P1 P 0.40274(19) 0.68404(18) 0.78114(10) 0.0218(4) Uani 1 1 d .
P2 P 0.25629(19) 0.39810(18) 0.85918(10) 0.0210(4) Uani 1 1 d .
P3 P -0.08099(19) 0.36011(18) 0.75888(10) 0.0204(4) Uani 1 1 d .
P4 P 0.05954(19) 0.63272(18) 0.67097(9) 0.0201(4) Uani 1 1 d .
C6 C 0.2362(7) 0.3826(7) 0.6825(4) 0.0203(14) Uani 1 1 d .
C5 C 0.2815(7) 0.2991(7) 0.6339(4) 0.0231(15) Uani 1 1 d .
C4 C 0.3345(8) 0.1996(7) 0.5744(4) 0.0248(15) Uani 1 1 d .
C1 C 0.1993(9) 0.1064(9) 0.5204(5) 0.048(2) Uani 1 1 d .
H1A H 0.2354 0.0403 0.4810 0.072 Uiso 1 1 calc R
H1B H 0.1509 0.1746 0.4944 0.072 Uiso 1 1 calc R
H1C H 0.1246 0.0444 0.5509 0.072 Uiso 1 1 calc R
C3 C 0.4111(8) 0.0911(8) 0.6133(4) 0.0362(18) Uani 1 1 d .
H3A H 0.4457 0.0256 0.5730 0.054 Uiso 1 1 calc R
H3B H 0.3372 0.0285 0.6441 0.054 Uiso 1 1 calc R
H3C H 0.4992 0.1499 0.6478 0.054 Uiso 1 1 calc R
C7 C 0.0910(7) 0.6645(7) 0.8503(4) 0.0200(14) Uani 1 1 d .
C8 C 0.0544(8) 0.7553(7) 0.8963(4) 0.0246(15) Uani 1 1 d .
C9 C 0.0266(7) 0.8790(7) 0.9493(4) 0.0212(14) Uani 1 1 d .
C10 C -0.1060(7) 0.9297(7) 0.9394(4) 0.0250(15) Uani 1 1 d .
H10 H -0.1797 0.8821 0.8978 0.030 Uiso 1 1 calc R
C11 C 0.1314(7) 0.9519(7) 1.0107(4) 0.0247(15) Uani 1 1 d .
H11 H 0.2228 0.9198 1.0185 0.030 Uiso 1 1 calc R
C12 C 0.5180(8) 0.6263(8) 0.8568(4) 0.0342(17) Uani 1 1 d .
H12A H 0.6275 0.6548 0.8457 0.041 Uiso 1 1 calc R
H12B H 0.5067 0.6798 0.9084 0.041 Uiso 1 1 calc R
C13 C 0.4661(7) 0.4550(8) 0.8587(4) 0.0311(16) Uani 1 1 d .
H13A H 0.5128 0.4273 0.9061 0.037 Uiso 1 1 calc R
H13B H 0.4997 0.4014 0.8123 0.037 Uiso 1 1 calc R
C17 C 0.4298(8) 0.8842(7) 0.8154(5) 0.0374(18) Uani 1 1 d .
H17A H 0.3700 0.8951 0.8609 0.056 Uiso 1 1 calc R
H17B H 0.3955 0.9353 0.7736 0.056 Uiso 1 1 calc R
H17C H 0.5386 0.9300 0.8301 0.056 Uiso 1 1 calc R
C14 C -0.2118(8) 0.4502(8) 0.7083(4) 0.0274(16) Uani 1 1 d .
H14A H -0.3090 0.3745 0.6906 0.033 Uiso 1 1 calc R
H14B H -0.2354 0.5321 0.7443 0.033 Uiso 1 1 calc R
C21 C -0.1775(8) 0.3189(9) 0.8469(4) 0.0384(18) Uani 1 1 d .
H21A H -0.1657 0.4132 0.8820 0.058 Uiso 1 1 calc R
H21B H -0.1324 0.2486 0.8731 0.058 Uiso 1 1 calc R
H21C H -0.2866 0.2726 0.8333 0.058 Uiso 1 1 calc R
C20 C -0.1164(8) 0.1733(7) 0.7030(5) 0.040(2) Uani 1 1 d .
H20A H -0.0683 0.1822 0.6531 0.061 Uiso 1 1 calc R
H20B H -0.2270 0.1306 0.6930 0.061 Uiso 1 1 calc R
H20C H -0.0729 0.1066 0.7327 0.061 Uiso 1 1 calc R
C22 C 0.1484(8) 0.6538(8) 0.5785(4) 0.0309(17) Uani 1 1 d .
H22A H 0.1751 0.5595 0.5593 0.046 Uiso 1 1 calc R
H22B H 0.2413 0.7371 0.5862 0.046 Uiso 1 1 calc R
H22C H 0.0765 0.6762 0.5402 0.046 Uiso 1 1 calc R
C15 C -0.1337(8) 0.5155(8) 0.6382(4) 0.0311(17) Uani 1 1 d .
H15A H -0.1946 0.5780 0.6146 0.037 Uiso 1 1 calc R
H15B H -0.1266 0.4321 0.5980 0.037 Uiso 1 1 calc R
C23 C 0.0199(8) 0.8167(7) 0.6956(4) 0.0301(16) Uani 1 1 d .
H23A H -0.0290 0.8184 0.7453 0.045 Uiso 1 1 calc R
H23B H -0.0488 0.8350 0.6544 0.045 Uiso 1 1 calc R
H23C H 0.1160 0.8959 0.7004 0.045 Uiso 1 1 calc R
C2 C 0.4520(9) 0.2943(8) 0.5267(5) 0.045(2) Uani 1 1 d .
H2A H 0.4868 0.2271 0.4873 0.067 Uiso 1 1 calc R
H2B H 0.5397 0.3531 0.5614 0.067 Uiso 1 1 calc R
H2C H 0.4050 0.3635 0.5007 0.067 Uiso 1 1 calc R
C18 C 0.2199(8) 0.1930(7) 0.8464(5) 0.0351(18) Uani 1 1 d .
H18A H 0.2355 0.1580 0.7923 0.053 Uiso 1 1 calc R
H18B H 0.1140 0.1483 0.8579 0.053 Uiso 1 1 calc R
H18C H 0.2904 0.1618 0.8820 0.053 Uiso 1 1 calc R
C16 C 0.5224(8) 0.6945(8) 0.6988(4) 0.0335(17) Uani 1 1 d .
H16A H 0.5182 0.5918 0.6744 0.050 Uiso 1 1 calc R
H16B H 0.6284 0.7461 0.7171 0.050 Uiso 1 1 calc R
H16C H 0.4853 0.7513 0.6606 0.050 Uiso 1 1 calc R
C19 C 0.2220(9) 0.4397(8) 0.9607(4) 0.0371(18) Uani 1 1 d .
H19A H 0.2389 0.5496 0.9740 0.056 Uiso 1 1 calc R
H19B H 0.2925 0.4028 0.9937 0.056 Uiso 1 1 calc R
H19C H 0.1162 0.3894 0.9696 0.056 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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
C7 Ru1 C6 178.0(3) .
C7 Ru1 P2 93.19(18) .
C6 Ru1 P2 87.48(17) .
C7 Ru1 P3 89.38(17) .
C6 Ru1 P3 92.51(17) .
P2 Ru1 P3 93.99(6) .
C7 Ru1 P4 89.20(17) .
C6 Ru1 P4 90.19(17) .
P2 Ru1 P4 177.04(7) .
P3 Ru1 P4 84.28(6) .
C7 Ru1 P1 89.01(17) .
C6 Ru1 P1 89.12(17) .
P2 Ru1 P1 84.49(7) .
P3 Ru1 P1 177.72(7) .
P4 Ru1 P1 97.31(7) .
C16 P1 C17 100.9(3) .
C16 P1 C12 103.1(3) .
C17 P1 C12 101.0(3) .
C16 P1 Ru1 119.4(2) .
C17 P1 Ru1 120.7(2) .
C12 P1 Ru1 109.0(2) .
C19 P2 C18 102.8(4) .
C19 P2 C13 103.3(4) .
C18 P2 C13 101.5(3) .
C19 P2 Ru1 119.1(2) .
C18 P2 Ru1 120.4(3) .
C13 P2 Ru1 107.1(2) .
C21 P3 C20 102.4(4) .
C21 P3 C14 101.7(3) .
C20 P3 C14 103.0(3) .
C21 P3 Ru1 119.9(3) .
C20 P3 Ru1 119.6(3) .
C14 P3 Ru1 107.7(2) .
C23 P4 C22 102.3(3) .
C23 P4 C15 100.9(3) .
C22 P4 C15 101.6(3) .
C23 P4 Ru1 119.3(2) .
C22 P4 Ru1 121.1(2) .
C15 P4 Ru1 108.6(2) .
C5 C6 Ru1 178.5(6) .
C6 C5 C4 179.0(7) .
C5 C4 C1 109.9(6) .
C5 C4 C2 110.1(5) .
C1 C4 C2 109.5(6) .
C5 C4 C3 110.4(6) .
C1 C4 C3 108.8(6) .
C2 C4 C3 108.1(6) .
C8 C7 Ru1 176.1(6) .
C7 C8 C9 172.9(7) .
C11 C9 C10 117.7(5) .
C11 C9 C8 121.3(6) .
C10 C9 C8 121.0(6) .
C11 C10 C9 120.9(6) 2_577
C10 C11 C9 121.4(6) 2_577
C13 C12 P1 110.2(5) .
C12 C13 P2 109.3(5) .
C15 C14 P3 108.2(5) .
C14 C15 P4 109.0(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C7 2.056(6) .
Ru1 C6 2.079(6) .
Ru1 P2 2.3000(18) .
Ru1 P3 2.3001(18) .
Ru1 P4 2.3096(18) .
Ru1 P1 2.3159(18) .
P1 C16 1.814(7) .
P1 C17 1.818(6) .
P1 C12 1.837(7) .
P2 C19 1.808(7) .
P2 C18 1.814(6) .
P2 C13 1.837(7) .
P3 C21 1.809(7) .
P3 C20 1.820(7) .
P3 C14 1.840(6) .
P4 C23 1.817(6) .
P4 C22 1.821(7) .
P4 C15 1.842(7) .
C6 C5 1.223(8) .
C5 C4 1.470(8) .
C4 C1 1.523(9) .
C4 C2 1.526(9) .
C4 C3 1.536(9) .
C7 C8 1.201(9) .
C8 C9 1.455(8) .
C9 C11 1.386(9) .
C9 C10 1.396(9) .
C10 C11 1.380(9) 2_577
C11 C10 1.380(9) 2_577
C12 C13 1.529(9) .
C14 C15 1.529(9) .
