#------------------------------------------------------------------------------
#$Date: 2016-02-16 00:06:40 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176451 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/03/5000339.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_5000339
loop_
_publ_author_name
'Torsten Gottschalk-Gaudig'
'John C. Huffman'
'Hélène Gérard'
'Odile Eisenstein'
'Kenneth G. Caulton'
_publ_section_title
;
Unsaturated Ru(0) Species with a Constrained Bis-Phosphine Ligand:
[Ru(CO)2(tBu2PCH2CH2PtBu2)]2. Comparison to [Ru(CO)2(PtBu2Me)2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3957
_journal_page_last               3962
_journal_paper_doi               10.1021/ic9911320
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H80 O4 P4 Ru2'
_chemical_formula_weight         951.108
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.917(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.353(3)
_cell_length_b                   18.453(4)
_cell_length_c                   11.830(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    105.
_cell_measurement_theta_max      9.46
_cell_measurement_theta_min      8.7
_cell_volume                     2282.8(10)
_diffrn_ambient_temperature      105.
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4730
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         24.9981
_diffrn_reflns_theta_min         3.054
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 236
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .06
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.49
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       -0.00000025(7)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.1184
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         2980
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.023
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.03F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0376
_reflns_number_gt                2417
_reflns_number_total             4010
_reflns_threshold_expression     F²>2.33σ(F²)
_cod_depositor_comments
;
The same structure appears twice in Inorganic Chemistry. The reference
for the other paper is:
    Inorganic Chemistry 38, 5241-5245 (1999) 
(Comment included by miguel)
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000339
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
x,1/2-y,1/2+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_disorder_group
_atom_site_disorder_assembly
RU1 RU -0.00886(5) -0.06297(3) 0.05445(5) 0.01041(19) Uani 1 0 .
P2 P 0.15564(17) -0.12659(9) 0.22649(16) 0.0128(7) Uani 1 0 .
C3 C 0.0774(7) -0.1554(4) 0.3306(6) 0.014(3) Uani 1 0 .
C4 C -0.0624(7) -0.1742(4) 0.2623(7) 0.017(3) Uani 1 0 .
P5 P -0.15390(17) -0.10566(10) 0.15006(16) 0.0125(7) Uani 1 0 .
C6 C 0.2161(7) -0.2149(4) 0.1876(6) 0.015(3) Uani 1 0 .
C7 C 0.2663(8) -0.2003(4) 0.0865(7) 0.019(3) Uani 1 0 .
C8 C 0.3210(8) -0.2529(5) 0.2955(8) 0.025(3) Uani 1 0 .
C9 C 0.1042(8) -0.2683(4) 0.1384(8) 0.018(3) Uani 1 0 .
C10 C 0.3007(6) -0.0736(4) 0.3392(6) 0.017(3) Uani 1 0 .
C11 C 0.4153(7) -0.0730(5) 0.3007(7) 0.020(3) Uani 1 0 .
C12 C 0.3481(8) -0.1029(5) 0.4715(7) 0.025(3) Uani 1 0 .
C13 C 0.2547(8) 0.0043(4) 0.3390(7) 0.022(3) Uani 1 0 .
C14 C -0.3003(7) -0.1599(4) 0.0527(7) 0.020(3) Uani 1 0 .
C15 C -0.2586(8) -0.2291(5) 0.0028(8) 0.026(3) Uani 1 0 .
C16 C -0.3808(8) -0.1151(5) -0.0590(8) 0.026(3) Uani 1 0 .
C17 C -0.3809(9) -0.1864(5) 0.1212(9) 0.032(4) Uani 1 0 .
C18 C -0.2033(7) -0.0389(4) 0.2483(6) 0.019(3) Uani 1 0 .
C19 C -0.0985(9) 0.0198(5) 0.2924(8) 0.031(4) Uani 1 0 .
C20 C -0.2092(9) -0.0743(5) 0.3633(8) 0.031(4) Uani 1 0 .
C21 C -0.3313(8) -0.0007(4) 0.1797(8) 0.025(3) Uani 1 0 .
C22 C 0.1377(6) -0.0187(4) 0.0227(6) 0.012(2) Uani 1 0 .
O23 O 0.2443(4) -0.0331(2) 0.0331(4) 0.0192(19) Uani 1 0 .
C24 C -0.0504(7) -0.1296(4) -0.0704(7) 0.021(3) Uani 1 0 .
O25 O -0.0720(5) -0.1637(3) -0.1591(5) 0.028(2) Uani 1 0 .
H1 H 0.121(6) -0.197(4) 0.386(6) 0.0265 Uiso 1 0 .
H2 H 0.074(6) -0.114(4) 0.383(6) 0.0265 Uiso 1 0 .
H3 H -0.069(7) -0.218(4) 0.211(7) 0.0295 Uiso 1 0 .
H4 H -0.098(7) -0.181(4) 0.315(7) 0.0295 Uiso 1 0 .
H5 H 0.299(7) -0.240(4) 0.068(7) 0.0309 Uiso 1 0 .
H6 H 0.201(7) -0.180(4) 0.016(7) 0.0309 Uiso 1 0 .
H7 H 0.334(7) -0.167(4) 0.112(7) 0.0309 Uiso 1 0 .
H8 H 0.300(8) -0.268(4) 0.352(7) 0.0373 Uiso 1 0 .
H9 H 0.335(7) -0.301(4) 0.264(7) 0.0373 Uiso 1 0 .
H10 H 0.389(8) -0.226(4) 0.321(7) 0.0373 Uiso 1 0 .
H11 H 0.046(7) -0.246(4) 0.079(7) 0.0301 Uiso 1 0 .
H12 H 0.149(7) -0.305(4) 0.114(6) 0.0301 Uiso 1 0 .
H13 H 0.082(7) -0.290(4) 0.202(7) 0.0301 Uiso 1 0 .
H14 H 0.457(7) -0.115(4) 0.299(7) 0.0328 Uiso 1 0 .
H15 H 0.387(7) -0.048(4) 0.219(7) 0.0328 Uiso 1 0 .
H16 H 0.465(7) -0.048(4) 0.347(7) 0.0328 Uiso 1 0 .
H17 H 0.281(7) -0.103(4) 0.507(6) 0.0369 Uiso 1 0 .
H18 H 0.385(8) -0.142(4) 0.473(7) 0.0369 Uiso 1 0 .
H19 H 0.413(7) -0.072(4) 0.531(7) 0.0369 Uiso 1 0 .
H20 H 0.314(8) 0.026(4) 0.379(7) 0.0345 Uiso 1 0 .
H21 H 0.239(7) 0.036(4) 0.260(7) 0.0345 Uiso 1 0 .
H22 H 0.184(7) 0.009(4) 0.365(6) 0.0345 Uiso 1 0 .
H23 H -0.330(8) -0.245(4) -0.046(7) 0.038 Uiso 1 0 .
H24 H -0.195(8) -0.221(4) -0.028(7) 0.038 Uiso 1 0 .
H25 H -0.236(8) -0.264(4) 0.065(7) 0.038 Uiso 1 0 .
H26 H -0.417(7) -0.080(4) -0.031(7) 0.0391 Uiso 1 0 .
H27 H -0.333(8) -0.110(4) -0.106(7) 0.0391 Uiso 1 0 .
H28 H -0.450(8) -0.143(4) -0.113(7) 0.0391 Uiso 1 0 .
H29 H -0.427(8) -0.158(5) 0.138(8) 0.0443 Uiso 1 0 .
H30 H -0.453(8) -0.210(4) 0.080(7) 0.0443 Uiso 1 0 .
H31 H -0.335(8) -0.220(4) 0.190(8) 0.0443 Uiso 1 0 .
H32 H -0.014(8) 0.004(4) 0.343(7) 0.0436 Uiso 1 0 .
H33 H -0.100(8) 0.045(4) 0.228(7) 0.0436 Uiso 1 0 .
H34 H -0.119(8) 0.045(4) 0.345(7) 0.0436 Uiso 1 0 .
H35 H -0.235(8) -0.041(4) 0.407(7) 0.0421 Uiso 1 0 .
H36 H -0.274(8) -0.102(4) 0.351(7) 0.0421 Uiso 1 0 .
H37 H -0.125(8) -0.089(4) 0.419(7) 0.0421 Uiso 1 0 .
H38 H -0.334(7) 0.036(4) 0.226(7) 0.0368 Uiso 1 0 .
H39 H -0.317(7) 0.033(4) 0.116(7) 0.0368 Uiso 1 0 .
H40 H -0.408(7) -0.036(4) 0.153(7) 0.0368 Uiso 1 0 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
RU Ru -1.42 0.836 'International Tables Vol. IV (1974) Table 2.2B'
P P 0.09 0.095 'International Tables Vol. IV (1974) Table 2.2B'
O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 RU1 P5 83.99(6) . . . no
P2 RU1 C22 154.08(18) . . 4_555 no
P2 RU1 C22 86.10(19) . . . no
P2 RU1 C24 102.7(2) . . . no
P5 RU1 C22 87.18(19) . . 4_555 no
P5 RU1 C22 164.47(18) . . . no
P5 RU1 C24 98.5(2) . . . no
C22 RU1 C22 96.7(2) 4_555 . . no
C22 RU1 C24 102.6(3) 4_555 . . no
C22 RU1 C24 95.4(3) . . . no
RU1 P2 C3 106.3(2) . . . no
RU1 P2 C6 116.1(2) . . . no
RU1 P2 C10 119.9(2) . . . no
C3 P2 C6 103.1(3) . . . no
C3 P2 C10 100.8(3) . . . no
C6 P2 C10 108.1(3) . . . no
RU1 P5 C4 105.2(2) . . . no
RU1 P5 C14 118.3(2) . . . no
RU1 P5 C18 118.6(2) . . . no
C4 P5 C14 101.0(3) . . . no
C4 P5 C18 102.7(3) . . . no
C14 P5 C18 108.2(3) . . . no
P2 C3 C4 112.7(5) . . . no
P2 C3 H1 114(4) . . . no
P2 C3 H2 110(4) . . . no
C4 C3 H1 109(4) . . . no
C4 C3 H2 103(4) . . . no
H1 C3 H2 108(5) . . . no
P5 C4 C3 114.1(5) . . . no
P5 C4 H3 104(4) . . . no
P5 C4 H4 109(5) . . . no
C3 C4 H3 109(4) . . . no
C3 C4 H4 110(5) . . . no
H3 C4 H4 111(6) . . . no
P2 C6 C7 108.5(5) . . . no
P2 C6 C8 115.4(5) . . . no
P2 C6 C9 108.7(5) . . . no
C7 C6 C8 109.0(6) . . . no
C7 C6 C9 108.7(6) . . . no
C8 C6 C9 106.4(6) . . . no
C6 C7 H5 112(5) . . . no
C6 C7 H6 111(4) . . . no
C6 C7 H7 112(4) . . . no
H5 C7 H6 111(6) . . . no
H5 C7 H7 104(6) . . . no
H6 C7 H7 107(6) . . . no
C6 C8 H8 116(6) . . . no
C6 C8 H9 106(4) . . . no
C6 C8 H10 109(5) . . . no
H8 C8 H9 98(7) . . . no
H8 C8 H10 113(8) . . . no
H9 C8 H10 113(7) . . . no
C6 C9 H11 105(5) . . . no
C6 C9 H12 97(4) . . . no
C6 C9 H13 114(4) . . . no
H11 C9 H12 115(6) . . . no
H11 C9 H13 119(7) . . . no
H12 C9 H13 105(6) . . . no
P2 C10 C11 113.1(5) . . . no
P2 C10 C12 113.0(5) . . . no
P2 C10 C13 106.0(5) . . . no
C11 C10 C12 107.6(6) . . . no
C11 C10 C13 108.7(6) . . . no
C12 C10 C13 108.4(6) . . . no
C10 C11 H14 120(5) . . . no
C10 C11 H15 108(4) . . . no
C10 C11 H16 106(6) . . . no
H14 C11 H15 110(6) . . . no
H14 C11 H16 107(7) . . . no
H15 C11 H16 106(7) . . . no
C10 C12 H17 114(4) . . . no
C10 C12 H18 108(6) . . . no
C10 C12 H19 113(4) . . . no
H17 C12 H18 117(7) . . . no
H17 C12 H19 100(6) . . . no
H18 C12 H19 105(7) . . . no
C10 C13 H20 106(6) . . . no
C10 C13 H21 118(4) . . . no
C10 C13 H22 114(5) . . . no
H20 C13 H21 93(7) . . . no
H20 C13 H22 113(7) . . . no
H21 C13 H22 111(6) . . . no
P5 C14 C15 109.8(5) . . . no
P5 C14 C16 109.1(5) . . . no
P5 C14 C17 114.4(6) . . . no
C15 C14 C16 106.5(7) . . . no
C15 C14 C17 105.9(7) . . . no
C16 C14 C17 110.8(7) . . . no
C14 C15 H23 101(6) . . . no
C14 C15 H24 115(5) . . . no
C14 C15 H25 107(5) . . . no
H23 C15 H24 118(7) . . . no
H23 C15 H25 101(7) . . . no
H24 C15 H25 113(7) . . . no
C14 C16 H26 106(5) . . . no
C14 C16 H27 106(5) . . . no
C14 C16 H28 110(5) . . . no
H26 C16 H27 128(7) . . . no
H26 C16 H28 105(6) . . . no
H27 C16 H28 101(6) . . . no
C14 C17 H29 120(6) . . . no
C14 C17 H30 119(5) . . . no
C14 C17 H31 114(5) . . . no
H29 C17 H30 85(7) . . . no
H29 C17 H31 112(8) . . . no
H30 C17 H31 103(7) . . . no
P5 C18 C19 106.6(5) . . . no
P5 C18 C20 112.8(5) . . . no
P5 C18 C21 114.5(5) . . . no
C19 C18 C20 107.1(6) . . . no
C19 C18 C21 107.7(6) . . . no
C20 C18 C21 107.8(6) . . . no
C18 C19 H32 117(5) . . . no
C18 C19 H33 109(5) . . . no
C18 C19 H34 104(5) . . . no
H32 C19 H33 112(7) . . . no
H32 C19 H34 101(7) . . . no
H33 C19 H34 114(7) . . . no
C18 C20 H35 111(5) . . . no
C18 C20 H36 116(6) . . . no
C18 C20 H37 111(5) . . . no
H35 C20 H36 93(7) . . . no
H35 C20 H37 105(6) . . . no
H36 C20 H37 119(7) . . . no
C18 C21 H38 106(5) . . . no
C18 C21 H39 106(4) . . . no
C18 C21 H40 113(4) . . . no
H38 C21 H39 92(6) . . . no
H38 C21 H40 117(7) . . . no
H39 C21 H40 120(6) . . . no
RU1 C22 RU1 83.3(2) . . 4_555 no
RU1 C22 O23 139.9(5) . . . no
RU1 C22 O23 136.6(5) 4_555 . . no
RU1 C24 O25 169.8(6) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
RU1 P2 2.4593(19) . . no
RU1 P5 2.4620(19) . . no
RU1 C22 2.016(7) . . no
RU1 C22 2.050(6) . 4_555 no
RU1 C24 1.836(7) . . no
P2 C3 1.854(7) . . no
P2 C6 1.893(7) . . no
P2 C10 1.932(6) . . no
P5 C4 1.835(7) . . no
P5 C14 1.898(7) . . no
P5 C18 1.921(7) . . no
O23 C22 1.198(7) . . no
O25 C24 1.165(8) . . no
C3 C4 1.515(10) . . no
C3 H1 1.01(7) . . no
C3 H2 0.99(7) . . no
C4 H3 1.00(7) . . no
C4 H4 0.88(7) . . no
C6 C7 1.536(10) . . no
C6 C8 1.535(10) . . no
C6 C9 1.532(10) . . no
C7 H5 0.88(8) . . no
C7 H6 0.95(8) . . no
C7 H7 0.94(8) . . no
C8 H8 0.84(8) . . no
C8 H9 1.00(8) . . no
C8 H10 0.86(8) . . no
C9 H11 0.86(7) . . no
C9 H12 0.96(8) . . no
C9 H13 0.97(7) . . no
C10 C11 1.536(10) . . no
C10 C12 1.542(10) . . no
C10 C13 1.529(10) . . no
C11 H14 0.91(8) . . no
C11 H15 1.01(7) . . no
C11 H16 0.77(8) . . no
C12 H17 1.01(8) . . no
C12 H18 0.82(8) . . no
C12 H19 0.98(8) . . no
C13 H20 0.77(8) . . no
C13 H21 1.06(7) . . no
C13 H22 0.97(8) . . no
C14 C15 1.555(11) . . no
C14 C16 1.525(10) . . no
C14 C17 1.520(11) . . no
C15 H23 0.84(8) . . no
C15 H24 0.94(8) . . no
C15 H25 0.93(8) . . no
C16 H26 0.89(8) . . no
C16 H27 0.92(8) . . no
C16 H28 0.95(8) . . no
C17 H29 0.82(8) . . no
C17 H30 0.89(8) . . no
C17 H31 0.99(8) . . no
C18 C19 1.542(11) . . no
C18 C20 1.533(10) . . no
C18 C21 1.532(10) . . no
C19 H32 0.95(8) . . no
C19 H33 0.89(8) . . no
C19 H34 0.88(8) . . no
C20 H35 0.93(8) . . no
C20 H36 0.87(8) . . no
C20 H37 0.97(8) . . no
C21 H38 0.88(7) . . no
C21 H39 1.03(7) . . no
C21 H40 1.03(7) . . no
