#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:07:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179913 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/08/7020815.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_7020815
loop_
_publ_author_name
'Nguyen, Duc Hanh'
'Daran, Jean-Claude'
'Mallet-Ladeira, Sonia'
'Davin, Thomas'
'Maron, Laurent'
'Urrutigoïty, Martine'
'Kalck, Philippe'
'Gouygou, Maryse'
_publ_section_title
;
 Novel phospholyl(diphenylphosphino)methane-ruthenium complexes:
 unexpected non-assisted cis to trans isomerization of
 [RuCl2(κ(2)-P-P')2].
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              75
_journal_page_last               81
_journal_paper_doi               10.1039/c2dt32032k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C50 H40 Cl2 P4 Ru'
_chemical_formula_sum            'C50 H40 Cl2 P4 Ru'
_chemical_formula_weight         936.68
_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                103.090(3)
_cell_angle_beta                 94.498(3)
_cell_angle_gamma                117.213(4)
_cell_formula_units_Z            1
_cell_length_a                   10.0456(3)
_cell_length_b                   10.8211(4)
_cell_length_c                   11.5003(4)
_cell_measurement_reflns_used    16423
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      3.27
_cell_volume                     1058.70(8)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2010)'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23232
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro (Oxford Diffraction, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       box
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0216
_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)+(0.0304P)²+0.2661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                4211
_reflns_number_total             4800
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2dt32032k.txt
_cod_data_source_block           4
_cod_original_cell_volume        1058.70(6)
_cod_database_code               7020815
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 0.5000 0.5000 0.5000 0.01282(5) Uani 1 2 d S
Cl1 Cl 0.38378(4) 0.24135(4) 0.40326(3) 0.02025(9) Uani 1 1 d .
P1 P 0.28677(4) 0.48423(4) 0.38757(3) 0.01488(8) Uani 1 1 d .
P2 P 0.30401(4) 0.43332(4) 0.60848(3) 0.01548(9) Uani 1 1 d .
C1 C 0.27162(17) 0.64133(16) 0.37471(14) 0.0178(3) Uani 1 1 d .
C2 C 0.23253(17) 0.63026(17) 0.25115(14) 0.0193(3) Uani 1 1 d .
C3 C 0.19668(17) 0.48955(17) 0.16656(14) 0.0191(3) Uani 1 1 d .
C4 C 0.20806(17) 0.39297(16) 0.22523(13) 0.0170(3) Uani 1 1 d .
C5 C 0.15177(17) 0.38865(17) 0.47852(14) 0.0196(3) Uani 1 1 d .
H5A H 0.0886 0.2827 0.4379 0.023 Uiso 1 1 calc R
H5B H 0.0855 0.4313 0.5017 0.023 Uiso 1 1 calc R
C11 C 0.30781(18) 0.76753(17) 0.46587(15) 0.0226(3) Uani 1 1 d .
H11 H 0.3335 0.7749 0.5493 0.027 Uiso 1 1 calc R
C12 C 0.30581(19) 0.88280(18) 0.43314(17) 0.0283(4) Uani 1 1 d .
H12 H 0.3291 0.9691 0.4947 0.034 Uiso 1 1 calc R
C13 C 0.2700(2) 0.87252(19) 0.31091(17) 0.0304(4) Uani 1 1 d .
H13 H 0.2718 0.9530 0.2896 0.036 Uiso 1 1 calc R
C14 C 0.2317(2) 0.74662(18) 0.22011(16) 0.0267(4) Uani 1 1 d .
H14 H 0.2049 0.7397 0.1369 0.032 Uiso 1 1 calc R
C41 C 0.17315(18) 0.25386(17) 0.15819(14) 0.0210(3) Uani 1 1 d .
H41 H 0.1797 0.1883 0.1981 0.025 Uiso 1 1 calc R
C42 C 0.1285(2) 0.21220(19) 0.03174(15) 0.0269(4) Uani 1 1 d .
H42 H 0.1029 0.1170 -0.0151 0.032 Uiso 1 1 calc R
C43 C 0.1209(2) 0.3087(2) -0.02658(15) 0.0295(4) Uani 1 1 d .
H43 H 0.0919 0.2792 -0.1131 0.035 Uiso 1 1 calc R
C44 C 0.1549(2) 0.44687(19) 0.03943(15) 0.0267(4) Uani 1 1 d .
H44 H 0.1498 0.5123 -0.0013 0.032 Uiso 1 1 calc R
C211 C 0.30362(18) 0.57019(17) 0.73420(14) 0.0199(3) Uani 1 1 d .
C212 C 0.18415(19) 0.60067(19) 0.74415(15) 0.0257(4) Uani 1 1 d .
H212 H 0.0907 0.5432 0.6853 0.031 Uiso 1 1 calc R
C213 C 0.2006(2) 0.7148(2) 0.83981(17) 0.0324(4) Uani 1 1 d .
H213 H 0.1186 0.7355 0.8455 0.039 Uiso 1 1 calc R
C214 C 0.3342(2) 0.7976(2) 0.92596(18) 0.0374(5) Uani 1 1 d .
H214 H 0.3454 0.8764 0.9904 0.045 Uiso 1 1 calc R
C215 C 0.4526(2) 0.7665(2) 0.91910(18) 0.0441(5) Uani 1 1 d .
H215 H 0.5444 0.8225 0.9799 0.053 Uiso 1 1 calc R
C216 C 0.4376(2) 0.6535(2) 0.82350(16) 0.0351(4) Uani 1 1 d .
H216 H 0.5196 0.6328 0.8190 0.042 Uiso 1 1 calc R
C221 C 0.24141(18) 0.27127(17) 0.65888(13) 0.0190(3) Uani 1 1 d .
C222 C 0.08806(18) 0.16839(17) 0.63936(14) 0.0227(3) Uani 1 1 d .
H222 H 0.0115 0.1839 0.6021 0.027 Uiso 1 1 calc R
C223 C 0.0458(2) 0.04265(18) 0.67405(16) 0.0290(4) Uani 1 1 d .
H223 H -0.0593 -0.0274 0.6605 0.035 Uiso 1 1 calc R
C224 C 0.1564(2) 0.01960(19) 0.72810(16) 0.0327(4) Uani 1 1 d .
H224 H 0.1275 -0.0663 0.7517 0.039 Uiso 1 1 calc R
C225 C 0.3091(2) 0.1211(2) 0.74796(18) 0.0350(4) Uani 1 1 d .
H225 H 0.3852 0.1048 0.7850 0.042 Uiso 1 1 calc R
C226 C 0.3517(2) 0.2470(2) 0.71382(17) 0.0297(4) Uani 1 1 d .
H226 H 0.4570 0.3170 0.7281 0.036 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'
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
P1 Ru1 P1 180.0 . 2_666
P1 Ru1 P2 108.387(13) . 2_666
P1 Ru1 P2 71.614(14) 2_666 2_666
P1 Ru1 P2 71.613(14) . .
P1 Ru1 P2 108.387(14) 2_666 .
P2 Ru1 P2 180.000(14) 2_666 .
P1 Ru1 Cl1 85.753(14) . .
P1 Ru1 Cl1 94.247(13) 2_666 .
P2 Ru1 Cl1 95.869(14) 2_666 .
P2 Ru1 Cl1 84.131(14) . .
P1 Ru1 Cl1 94.247(13) . 2_666
P1 Ru1 Cl1 85.753(14) 2_666 2_666
P2 Ru1 Cl1 84.131(14) 2_666 2_666
P2 Ru1 Cl1 95.869(14) . 2_666
Cl1 Ru1 Cl1 180.000(18) . 2_666
C1 P1 C4 91.43(7) . .
C1 P1 C5 110.31(7) . .
C4 P1 C5 110.56(7) . .
C1 P1 Ru1 123.57(5) . .
C4 P1 Ru1 126.07(5) . .
C5 P1 Ru1 95.13(5) . .
C221 P2 C211 105.42(7) . .
C221 P2 C5 106.44(7) . .
C211 P2 C5 107.26(7) . .
C221 P2 Ru1 120.88(5) . .
C211 P2 Ru1 119.85(5) . .
C5 P2 Ru1 94.86(5) . .
C11 C1 C2 120.40(14) . .
C11 C1 P1 128.91(12) . .
C2 C1 P1 110.31(11) . .
C14 C2 C1 119.75(15) . .
C14 C2 C3 126.74(15) . .
C1 C2 C3 113.51(13) . .
C44 C3 C4 119.58(15) . .
C44 C3 C2 126.74(15) . .
C4 C3 C2 113.68(13) . .
C41 C4 C3 120.67(14) . .
C41 C4 P1 129.06(12) . .
C3 C4 P1 110.06(11) . .
P1 C5 P2 94.69(7) . .
C12 C11 C1 119.07(15) . .
C13 C12 C11 120.37(16) . .
C14 C13 C12 120.77(16) . .
C13 C14 C2 119.61(16) . .
C4 C41 C42 118.89(15) . .
C43 C42 C41 120.52(16) . .
C44 C43 C42 120.92(15) . .
C43 C44 C3 119.39(16) . .
C212 C211 C216 118.59(15) . .
C212 C211 P2 125.29(12) . .
C216 C211 P2 116.06(12) . .
C211 C212 C213 120.38(16) . .
C214 C213 C212 120.36(17) . .
C213 C214 C215 119.99(17) . .
C214 C215 C216 120.01(18) . .
C215 C216 C211 120.65(17) . .
C222 C221 C226 119.05(15) . .
C222 C221 P2 122.32(12) . .
C226 C221 P2 118.57(12) . .
C221 C222 C223 120.37(16) . .
C224 C223 C222 120.02(16) . .
C225 C224 C223 120.09(16) . .
C224 C225 C226 120.08(17) . .
C221 C226 C225 120.38(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 P1 2.3282(4) .
Ru1 P1 2.3282(4) 2_666
Ru1 P2 2.3339(4) 2_666
Ru1 P2 2.3339(4) .
Ru1 Cl1 2.4149(4) .
Ru1 Cl1 2.4149(4) 2_666
P1 C1 1.8116(15) .
P1 C4 1.8180(15) .
P1 C5 1.8527(16) .
P2 C221 1.8208(16) .
P2 C211 1.8221(16) .
P2 C5 1.8559(15) .
C1 C11 1.391(2) .
C1 C2 1.407(2) .
C2 C14 1.388(2) .
C2 C3 1.472(2) .
C3 C44 1.396(2) .
C3 C4 1.406(2) .
C4 C41 1.390(2) .
C11 C12 1.390(2) .
C12 C13 1.390(3) .
C13 C14 1.381(2) .
C41 C42 1.391(2) .
C42 C43 1.388(3) .
C43 C44 1.381(2) .
C211 C212 1.389(2) .
C211 C216 1.390(2) .
C212 C213 1.390(2) .
C213 C214 1.370(3) .
C214 C215 1.379(3) .
C215 C216 1.387(3) .
C221 C222 1.388(2) .
C221 C226 1.388(2) .
C222 C223 1.391(2) .
C223 C224 1.378(3) .
C224 C225 1.379(3) .
C225 C226 1.389(2) .
