#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:07:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179827 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/23/7012387.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_7012387
loop_
_publ_author_name
'Duraczyńska, Dorota'
'Nelson, John H.'
_publ_section_title
;
 Diphenylvinylphosphine (DPVP) complexes containing the
 (η5-MeC5H4)Ru(ii) moiety: synthesis, characterization and
 reactions
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              449
_journal_page_last               457
_journal_paper_doi               10.1039/b210492j
_journal_year                    2003
_chemical_formula_sum            'C36 H35 Cl2 F6 O P3 Ru'
_chemical_formula_weight         862.52
_chemical_name_common            8
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.68(4)
_cell_angle_beta                 103.09(3)
_cell_angle_gamma                101.30(3)
_cell_formula_units_Z            2
_cell_length_a                   9.464(2)
_cell_length_b                   10.951(4)
_cell_length_c                   18.964(7)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.15
_cell_measurement_theta_min      3.68
_cell_volume                     1874.0(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.746
_diffrn_measured_fraction_theta_max 0.746
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.1644
_diffrn_reflns_av_sigmaI/netI    0.2152
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7019
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .32
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5851
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.2121
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2904
_reflns_number_gt                2815
_reflns_number_total             5851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210492j.txt
_cod_data_source_block           jhn447b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1874.1(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012387
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.95097(13) -0.23998(11) 0.74106(6) 0.0426(4) Uani 1 1 d . . .
P1 P 0.7185(4) -0.2006(3) 0.6870(2) 0.0470(10) Uani 1 1 d . . .
P2 P 0.9489(4) -0.1776(3) 0.85812(19) 0.0429(9) Uani 1 1 d . . .
C1 C 1.0714(19) -0.1363(19) 0.6594(9) 0.073(5) Uani 1 1 d . . .
C2 C 1.1414(16) -0.0884(16) 0.7291(9) 0.064(4) Uani 1 1 d . . .
H2A H 1.1599 -0.0009 0.7468 0.076 Uiso 1 1 calc R . .
C3 C 1.1935(16) -0.1878(18) 0.7690(10) 0.070(5) Uani 1 1 d . . .
H3A H 1.2575 -0.1795 0.8180 0.084 Uiso 1 1 calc R . .
C4 C 1.1536(19) -0.2946(17) 0.7217(12) 0.083(6) Uani 1 1 d . . .
H4A H 1.1827 -0.3746 0.7329 0.099 Uiso 1 1 calc R . .
C5 C 1.0742(19) -0.2661(16) 0.6546(10) 0.069(5) Uani 1 1 d . . .
H5A H 1.0366 -0.3224 0.6110 0.082 Uiso 1 1 calc R . .
C6 C 1.027(3) -0.056(3) 0.6009(12) 0.145(10) Uani 1 1 d . . .
H6A H 1.1076 -0.0287 0.5783 0.218 Uiso 1 1 calc R . .
H6B H 0.9996 0.0149 0.6203 0.218 Uiso 1 1 calc R . .
H6C H 0.9434 -0.1022 0.5655 0.218 Uiso 1 1 calc R . .
C7 C 0.5661(17) -0.3077(14) 0.7085(9) 0.062(4) Uani 1 1 d . . .
H7A H 0.5636 -0.3131 0.7571 0.074 Uiso 1 1 calc R . .
C8 C 0.459(2) -0.3781(16) 0.6612(12) 0.099(7) Uani 1 1 d . . .
H8A H 0.4580 -0.3753 0.6121 0.118 Uiso 1 1 calc R . .
H8B H 0.3841 -0.4313 0.6765 0.118 Uiso 1 1 calc R . .
C9 C 0.6777(16) -0.2181(14) 0.5864(7) 0.055(4) Uani 1 1 d . . .
C10 C 0.6941(19) -0.3272(16) 0.5573(9) 0.079(5) Uani 1 1 d . . .
H10A H 0.7191 -0.3908 0.5866 0.094 Uiso 1 1 calc R . .
C11 C 0.672(2) -0.340(2) 0.4816(11) 0.094(6) Uani 1 1 d . . .
H11A H 0.6881 -0.4122 0.4606 0.113 Uiso 1 1 calc R . .
C12 C 0.628(2) -0.251(3) 0.4388(10) 0.114(8) Uani 1 1 d . . .
H12A H 0.6086 -0.2635 0.3886 0.137 Uiso 1 1 calc R . .
C13 C 0.613(3) -0.148(2) 0.4680(11) 0.114(8) Uani 1 1 d . . .
H13A H 0.5880 -0.0846 0.4382 0.137 Uiso 1 1 calc R . .
C14 C 0.633(2) -0.1288(19) 0.5436(8) 0.086(6) Uani 1 1 d . . .
H14A H 0.6152 -0.0567 0.5635 0.104 Uiso 1 1 calc R . .
C15 C 0.6796(15) -0.0492(13) 0.7061(7) 0.048(4) Uani 1 1 d . . .
C16 C 0.5389(15) -0.0335(14) 0.7093(7) 0.054(4) Uani 1 1 d . . .
H16A H 0.4601 -0.1017 0.6999 0.065 Uiso 1 1 calc R . .
C17 C 0.5155(17) 0.0820(15) 0.7265(8) 0.064(4) Uani 1 1 d . . .
H17A H 0.4209 0.0908 0.7288 0.077 Uiso 1 1 calc R . .
C18 C 0.631(2) 0.1860(15) 0.7403(9) 0.076(5) Uani 1 1 d . . .
H18A H 0.6162 0.2632 0.7547 0.092 Uiso 1 1 calc R . .
C19 C 0.7705(16) 0.1707(13) 0.7320(7) 0.052(4) Uani 1 1 d . . .
H19A H 0.8469 0.2402 0.7363 0.062 Uiso 1 1 calc R . .
C20 C 0.7950(16) 0.0573(13) 0.7179(7) 0.052(4) Uani 1 1 d . . .
H20A H 0.8899 0.0488 0.7159 0.062 Uiso 1 1 calc R . .
C21 C 1.0510(16) -0.0180(12) 0.8791(8) 0.054(4) Uani 1 1 d . . .
H21A H 1.0054 0.0440 0.8568 0.065 Uiso 1 1 calc R . .
C22 C 1.1795(17) 0.0180(16) 0.9215(8) 0.075(5) Uani 1 1 d . . .
H22A H 1.2297 -0.0404 0.9451 0.090 Uiso 1 1 calc R . .
H22B H 1.2225 0.1025 0.9287 0.090 Uiso 1 1 calc R . .
C23 C 0.7742(15) -0.1783(13) 0.8846(7) 0.045(4) Uani 1 1 d . . .
C24 C 0.7025(16) -0.2915(14) 0.9074(9) 0.064(4) Uani 1 1 d . . .
H24A H 0.7430 -0.3625 0.9092 0.077 Uiso 1 1 calc R . .
C25 C 0.568(2) -0.293(2) 0.9272(10) 0.093(6) Uani 1 1 d . . .
H25A H 0.5159 -0.3674 0.9396 0.112 Uiso 1 1 calc R . .
C26 C 0.5139(19) -0.188(2) 0.9287(9) 0.077(5) Uani 1 1 d . . .
H26A H 0.4275 -0.1917 0.9448 0.092 Uiso 1 1 calc R . .
C27 C 0.5794(18) -0.0795(17) 0.9078(9) 0.068(5) Uani 1 1 d . . .
H27A H 0.5369 -0.0097 0.9076 0.081 Uiso 1 1 calc R . .
C28 C 0.7143(16) -0.0722(15) 0.8860(7) 0.056(4) Uani 1 1 d . . .
H28A H 0.7627 0.0033 0.8726 0.067 Uiso 1 1 calc R . .
C29 C 1.0443(15) -0.2647(11) 0.9305(7) 0.043(3) Uani 1 1 d . . .
C30 C 1.1119(15) -0.3583(13) 0.9175(8) 0.049(4) Uani 1 1 d . . .
H30A H 1.1087 -0.3838 0.8701 0.059 Uiso 1 1 calc R . .
C31 C 1.1840(17) -0.4144(14) 0.9738(10) 0.065(4) Uani 1 1 d . . .
H31A H 1.2256 -0.4810 0.9640 0.078 Uiso 1 1 calc R . .
C32 C 1.198(2) -0.3779(16) 1.0431(10) 0.079(5) Uani 1 1 d . . .
H32A H 1.2559 -0.4130 1.0806 0.095 Uiso 1 1 calc R . .
C33 C 1.126(2) -0.2893(15) 1.0573(8) 0.073(5) Uani 1 1 d . . .
H33A H 1.1297 -0.2660 1.1051 0.088 Uiso 1 1 calc R . .
C34 C 1.049(2) -0.2338(16) 1.0024(9) 0.077(5) Uani 1 1 d . . .
H34A H 0.9984 -0.1739 1.0129 0.092 Uiso 1 1 calc R . .
C35 C 0.8595(18) -0.4039(18) 0.7524(9) 0.072(5) Uani 1 1 d . . .
O1 O 0.8054(13) -0.5060(10) 0.7625(7) 0.089(4) Uani 1 1 d . . .
P3 P 1.2556(8) 0.3392(5) 0.7936(4) 0.0991(19) Uani 1 1 d . . .
F1 F 1.184(4) 0.313(2) 0.8518(15) 0.319(17) Uani 1 1 d . . .
F2 F 1.135(3) 0.4013(16) 0.7512(17) 0.335(19) Uani 1 1 d . . .
F3 F 1.165(2) 0.2150(14) 0.7554(13) 0.228(9) Uani 1 1 d . . .
F4 F 1.365(2) 0.258(3) 0.8323(12) 0.251(11) Uani 1 1 d . . .
F5 F 1.338(3) 0.3473(19) 0.7368(14) 0.288(14) Uani 1 1 d . . .
F6 F 1.320(3) 0.4714(16) 0.8178(11) 0.239(10) Uani 1 1 d . . .
Cl1 Cl 0.826(7) 0.212(3) 0.530(3) 0.80(4) Uani 1 1 d . . .
Cl2 Cl 0.943(4) 0.411(3) 0.559(2) 0.69(4) Uani 1 1 d . . .
C36 C 0.753(7) 0.317(8) 0.551(4) 0.41(4) Uani 1 1 d U . .
H36A H 0.7225 0.3087 0.5968 0.494 Uiso 1 1 calc R . .
H36B H 0.6772 0.3389 0.5128 0.494 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ru Ru -1.2594 0.8363 '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'
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
_geom_angle_publ_flag
C35 Ru1 C3 119.1(7) . . ?
C35 Ru1 C4 93.6(7) . . ?
C3 Ru1 C4 37.0(6) . . ?
C35 Ru1 C2 154.8(7) . . ?
C3 Ru1 C2 37.7(6) . . ?
C4 Ru1 C2 61.5(6) . . ?
C35 Ru1 C5 102.3(7) . . ?
C3 Ru1 C5 61.4(6) . . ?
C4 Ru1 C5 36.3(6) . . ?
C2 Ru1 C5 60.9(6) . . ?
C35 Ru1 C1 137.1(7) . . ?
C3 Ru1 C1 60.6(6) . . ?
C4 Ru1 C1 60.2(7) . . ?
C2 Ru1 C1 35.3(6) . . ?
C5 Ru1 C1 36.5(6) . . ?
C35 Ru1 P2 91.9(5) . . ?
C3 Ru1 P2 89.5(5) . . ?
C4 Ru1 P2 118.6(6) . . ?
C2 Ru1 P2 96.4(4) . . ?
C5 Ru1 P2 150.9(5) . . ?
C1 Ru1 P2 129.8(5) . . ?
C35 Ru1 P1 88.8(5) . . ?
C3 Ru1 P1 151.5(5) . . ?
C4 Ru1 P1 145.4(6) . . ?
C2 Ru1 P1 113.9(5) . . ?
C5 Ru1 P1 109.6(5) . . ?
C1 Ru1 P1 95.6(5) . . ?
P2 Ru1 P1 95.76(13) . . ?
C7 P1 C15 103.0(7) . . ?
C7 P1 C9 103.0(7) . . ?
C15 P1 C9 104.4(7) . . ?
C7 P1 Ru1 114.2(5) . . ?
C15 P1 Ru1 118.4(5) . . ?
C9 P1 Ru1 112.2(5) . . ?
C21 P2 C23 104.2(6) . . ?
C21 P2 C29 103.5(6) . . ?
C23 P2 C29 101.7(6) . . ?
C21 P2 Ru1 109.5(5) . . ?
C23 P2 Ru1 121.0(4) . . ?
C29 P2 Ru1 115.1(4) . . ?
C2 C1 C5 108.9(16) . . ?
C2 C1 C6 122(2) . . ?
C5 C1 C6 128.4(19) . . ?
C2 C1 Ru1 70.3(9) . . ?
C5 C1 Ru1 70.1(9) . . ?
C6 C1 Ru1 133.0(14) . . ?
C1 C2 C3 107.5(16) . . ?
C1 C2 Ru1 74.5(9) . . ?
C3 C2 Ru1 68.9(9) . . ?
C4 C3 C2 107.5(16) . . ?
C4 C3 Ru1 72.6(9) . . ?
C2 C3 Ru1 73.5(9) . . ?
C5 C4 C3 108.9(16) . . ?
C5 C4 Ru1 73.4(9) . . ?
C3 C4 Ru1 70.4(9) . . ?
C4 C5 C1 107.1(15) . . ?
C4 C5 Ru1 70.3(9) . . ?
C1 C5 Ru1 73.5(9) . . ?
C8 C7 P1 125.0(15) . . ?
C14 C9 C10 121.0(15) . . ?
C14 C9 P1 122.5(12) . . ?
C10 C9 P1 116.5(13) . . ?
C9 C10 C11 117.8(18) . . ?
C12 C11 C10 121.2(18) . . ?
C13 C12 C11 119.7(18) . . ?
C12 C13 C14 122(2) . . ?
C9 C14 C13 118.2(17) . . ?
C16 C15 C20 118.0(13) . . ?
C16 C15 P1 122.4(11) . . ?
C20 C15 P1 119.5(10) . . ?
C17 C16 C15 120.5(14) . . ?
C16 C17 C18 121.1(15) . . ?
C17 C18 C19 117.9(14) . . ?
C20 C19 C18 121.0(14) . . ?
C19 C20 C15 121.2(14) . . ?
C22 C21 P2 126.6(13) . . ?
C28 C23 C24 119.7(14) . . ?
C28 C23 P2 122.9(12) . . ?
C24 C23 P2 117.4(10) . . ?
C25 C24 C23 117.7(15) . . ?
C26 C25 C24 121.1(18) . . ?
C27 C26 C25 122.6(18) . . ?
C26 C27 C28 119.0(16) . . ?
C23 C28 C27 119.8(15) . . ?
C30 C29 C34 117.2(13) . . ?
C30 C29 P2 123.5(10) . . ?
C34 C29 P2 119.3(11) . . ?
C31 C30 C29 119.8(14) . . ?
C32 C31 C30 122.8(16) . . ?
C31 C32 C33 118.4(16) . . ?
C32 C33 C34 120.3(15) . . ?
C33 C34 C29 121.2(15) . . ?
O1 C35 Ru1 177.2(15) . . ?
F1 P3 F5 170.5(13) . . ?
F1 P3 F6 95.5(14) . . ?
F5 P3 F6 91.0(12) . . ?
F1 P3 F2 93.5(18) . . ?
F5 P3 F2 94.5(18) . . ?
F6 P3 F2 79.8(12) . . ?
F1 P3 F3 88.1(14) . . ?
F5 P3 F3 87.1(13) . . ?
F6 P3 F3 166.9(14) . . ?
F2 P3 F3 87.5(11) . . ?
F1 P3 F4 85.4(13) . . ?
F5 P3 F4 86.0(13) . . ?
F6 P3 F4 108.3(15) . . ?
F2 P3 F4 172.0(13) . . ?
F3 P3 F4 84.5(12) . . ?
C36 Cl1 Cl2 55(3) . . ?
C36 Cl2 Cl1 43(3) . . ?
Cl1 C36 Cl2 82(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C35 1.87(2) . ?
Ru1 C3 2.192(15) . ?
Ru1 C4 2.221(15) . ?
Ru1 C2 2.253(15) . ?
Ru1 C5 2.261(15) . ?
Ru1 C1 2.307(16) . ?
Ru1 P2 2.320(4) . ?
Ru1 P1 2.332(4) . ?
P1 C7 1.799(16) . ?
P1 C15 1.817(13) . ?
P1 C9 1.859(14) . ?
P2 C21 1.815(14) . ?
P2 C23 1.833(14) . ?
P2 C29 1.848(13) . ?
C1 C2 1.38(2) . ?
C1 C5 1.43(2) . ?
C1 C6 1.46(3) . ?
C2 C3 1.44(2) . ?
C3 C4 1.40(2) . ?
C4 C5 1.40(2) . ?
C7 C8 1.30(2) . ?
C9 C14 1.35(2) . ?
C9 C10 1.36(2) . ?
C10 C11 1.40(2) . ?
C11 C12 1.34(3) . ?
C12 C13 1.30(3) . ?
C13 C14 1.41(2) . ?
C15 C16 1.391(18) . ?
C15 C20 1.409(18) . ?
C16 C17 1.374(19) . ?
C17 C18 1.39(2) . ?
C18 C19 1.41(2) . ?
C19 C20 1.342(18) . ?
C21 C22 1.282(18) . ?
C23 C28 1.392(18) . ?
C23 C24 1.414(19) . ?
C24 C25 1.40(2) . ?
C25 C26 1.35(2) . ?
C26 C27 1.34(2) . ?
C27 C28 1.42(2) . ?
C29 C30 1.357(18) . ?
C29 C34 1.390(19) . ?
C30 C31 1.354(19) . ?
C31 C32 1.34(2) . ?
C32 C33 1.35(2) . ?
C33 C34 1.35(2) . ?
C35 O1 1.172(19) . ?
P3 F1 1.427(17) . ?
P3 F5 1.458(17) . ?
P3 F6 1.480(15) . ?
P3 F2 1.522(18) . ?
P3 F3 1.533(17) . ?
P3 F4 1.56(2) . ?
Cl1 C36 1.55(9) . ?
Cl1 Cl2 2.24(5) . ?
Cl2 C36 1.86(6) . ?
