#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:07:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180061 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/07/7050715.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_7050715
loop_
_publ_author_name
'Hai-Bin Song'
'Zheng-Zhi Zhang'
'Thomas C. W. Mak'
_publ_section_title
;
 Hetero-binuclear complexes containing a Ru0→ Mn+ bond
 bridged by P,N-phosphine ligands: convenient synthesis of tridentate
 organometallic trans-Ru(CO)3(L)2(L=phosphine bearing an N-donor
 substituent) ligands
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              113
_journal_page_last               119
_journal_paper_doi               10.1039/b108287f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C37 H42 Cl4 N2 O4 P2 Ru'
_chemical_formula_weight         883.54
_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                95.479(17)
_cell_angle_beta                 94.424(17)
_cell_angle_gamma                113.047(13)
_cell_formula_units_Z            2
_cell_length_a                   11.0622(18)
_cell_length_b                   11.362(2)
_cell_length_c                   18.146(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2072.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8671
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0533P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                4132
_reflns_number_total             7300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108287f.txt
_cod_data_source_block           compound61
_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.

'_exptl_absorpt_correction_type' value 'PSI-SCAN' changed to
'psi-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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2072.8(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050715
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 0.33284(6) 0.50185(6) 1.25663(3) 0.04112(19) Uani 1 1 d . . .
P1 P 0.2521(2) 0.3196(2) 1.15934(10) 0.0517(5) Uani 1 1 d . . .
P2 P 0.43709(18) 0.67852(17) 1.35611(9) 0.0403(5) Uani 1 1 d . . .
Cl1 Cl 0.52399(19) 0.59755(18) 1.19005(10) 0.0559(5) Uani 1 1 d . . .
Cl2 Cl 0.44204(18) 0.37996(17) 1.31729(9) 0.0495(5) Uani 1 1 d . . .
C1 C 0.2435(8) 0.5915(8) 1.2137(4) 0.061(2) Uani 1 1 d . . .
O1 O 0.1879(6) 0.6494(6) 1.1904(3) 0.092(2) Uani 1 1 d . . .
C2 C 0.1905(8) 0.4230(7) 1.3117(4) 0.052(2) Uani 1 1 d . . .
O2 O 0.1064(6) 0.3724(6) 1.3438(3) 0.0774(18) Uani 1 1 d . . .
C3 C 0.1774(8) 0.3420(10) 1.0722(4) 0.069(2) Uani 1 1 d . . .
C4 C 0.2241(9) 0.4610(11) 1.0472(5) 0.084(3) Uani 1 1 d . . .
H4A H 0.2894 0.5309 1.0777 0.100 Uiso 1 1 calc R . .
C5 C 0.1771(12) 0.4800(14) 0.9783(5) 0.122(4) Uani 1 1 d . . .
H5A H 0.2104 0.5611 0.9627 0.147 Uiso 1 1 calc R . .
C6 C 0.0806(13) 0.3770(18) 0.9335(6) 0.156(7) Uani 1 1 d . . .
H6A H 0.0486 0.3879 0.8868 0.187 Uiso 1 1 calc R . .
C7 C 0.0312(11) 0.2584(15) 0.9568(6) 0.138(6) Uani 1 1 d . . .
H7A H -0.0370 0.1901 0.9269 0.166 Uiso 1 1 calc R . .
C8 C 0.0820(9) 0.2383(10) 1.0255(4) 0.094(3) Uani 1 1 d . . .
H8B H 0.0519 0.1561 1.0395 0.113 Uiso 1 1 calc R . .
C9 C 0.1285(9) 0.1772(8) 1.1875(4) 0.062(2) Uani 1 1 d . . .
C10 C 0.1597(10) 0.0818(10) 1.2142(4) 0.082(3) Uani 1 1 d . . .
H10A H 0.2461 0.0879 1.2149 0.098 Uiso 1 1 calc R . .
C11 C 0.0664(16) -0.0232(12) 1.2403(6) 0.109(4) Uani 1 1 d . . .
H11A H 0.0890 -0.0867 1.2584 0.131 Uiso 1 1 calc R . .
C12 C -0.0606(17) -0.0297(12) 1.2384(6) 0.119(6) Uani 1 1 d . . .
H12A H -0.1256 -0.1008 1.2536 0.143 Uiso 1 1 calc R . .
C13 C -0.0935(12) 0.0651(13) 1.2149(6) 0.113(4) Uani 1 1 d . . .
H13A H -0.1791 0.0604 1.2163 0.136 Uiso 1 1 calc R . .
C14 C 0.0019(10) 0.1700(10) 1.1884(5) 0.083(3) Uani 1 1 d . . .
H14A H -0.0206 0.2345 1.1716 0.100 Uiso 1 1 calc R . .
C15 C 0.3937(8) 0.2739(7) 1.1317(4) 0.059(2) Uani 1 1 d . . .
H15A H 0.4684 0.3501 1.1231 0.071 Uiso 1 1 calc R . .
H15B H 0.4228 0.2355 1.1712 0.071 Uiso 1 1 calc R . .
N1 N 0.3424(6) 0.1808(6) 1.0630(3) 0.0580(17) Uani 1 1 d . . .
C16 C 0.3690(9) 0.0658(9) 1.0678(4) 0.080(3) Uani 1 1 d . . .
H16A H 0.3288 0.0236 1.1091 0.096 Uiso 1 1 calc R . .
H16B H 0.4638 0.0902 1.0773 0.096 Uiso 1 1 calc R . .
C17 C 0.3137(11) -0.0272(9) 0.9957(5) 0.090(3) Uani 1 1 d . . .
H17A H 0.3332 -0.1026 0.9997 0.108 Uiso 1 1 calc R . .
H17B H 0.2182 -0.0554 0.9880 0.108 Uiso 1 1 calc R . .
O3 O 0.3680(7) 0.0309(6) 0.9346(3) 0.0879(19) Uani 1 1 d . . .
C18 C 0.3402(11) 0.1419(9) 0.9291(5) 0.097(3) Uani 1 1 d . . .
H18A H 0.2450 0.1159 0.9207 0.116 Uiso 1 1 calc R . .
H18B H 0.3775 0.1818 0.8866 0.116 Uiso 1 1 calc R . .
C19 C 0.3950(10) 0.2376(8) 0.9973(5) 0.086(3) Uani 1 1 d . . .
H19A H 0.4907 0.2683 1.0041 0.103 Uiso 1 1 calc R . .
H19B H 0.3727 0.3110 0.9917 0.103 Uiso 1 1 calc R . .
C20 C 0.3370(7) 0.6602(6) 1.4321(4) 0.0415(17) Uani 1 1 d . . .
C21 C 0.3608(8) 0.6130(7) 1.4966(4) 0.054(2) Uani 1 1 d . . .
H21A H 0.4361 0.5958 1.5043 0.065 Uiso 1 1 calc R . .
C22 C 0.2744(8) 0.5909(7) 1.5501(4) 0.064(2) Uani 1 1 d . . .
H22A H 0.2914 0.5579 1.5928 0.076 Uiso 1 1 calc R . .
C23 C 0.1644(8) 0.6175(7) 1.5403(5) 0.064(2) Uani 1 1 d . . .
H23A H 0.1077 0.6046 1.5768 0.076 Uiso 1 1 calc R . .
C24 C 0.1381(8) 0.6629(7) 1.4768(5) 0.063(2) Uani 1 1 d . . .
H24A H 0.0626 0.6798 1.4698 0.076 Uiso 1 1 calc R . .
C25 C 0.2230(7) 0.6842(7) 1.4227(4) 0.0523(19) Uani 1 1 d . . .
H25A H 0.2037 0.7148 1.3795 0.063 Uiso 1 1 calc R . .
C26 C 0.4693(7) 0.8424(6) 1.3364(4) 0.0425(17) Uani 1 1 d . . .
C27 C 0.4964(7) 0.8765(7) 1.2653(4) 0.053(2) Uani 1 1 d . . .
H27A H 0.4908 0.8138 1.2267 0.064 Uiso 1 1 calc R . .
C28 C 0.5314(8) 1.0026(8) 1.2524(5) 0.069(2) Uani 1 1 d . . .
H28A H 0.5501 1.0247 1.2053 0.083 Uiso 1 1 calc R . .
C29 C 0.5389(9) 1.0961(8) 1.3090(5) 0.072(2) Uani 1 1 d . . .
H29A H 0.5625 1.1811 1.3004 0.086 Uiso 1 1 calc R . .
C30 C 0.5110(8) 1.0619(8) 1.3781(5) 0.066(2) Uani 1 1 d . . .
H30A H 0.5147 1.1244 1.4163 0.080 Uiso 1 1 calc R . .
C31 C 0.4780(7) 0.9379(7) 1.3920(4) 0.0526(19) Uani 1 1 d . . .
H31A H 0.4611 0.9176 1.4396 0.063 Uiso 1 1 calc R . .
C32 C 0.6008(6) 0.6866(6) 1.3953(3) 0.0432(17) Uani 1 1 d . . .
H32A H 0.5881 0.6067 1.4150 0.052 Uiso 1 1 calc R . .
H32B H 0.6557 0.6937 1.3554 0.052 Uiso 1 1 calc R . .
N2 N 0.6698(5) 0.7937(5) 1.4539(3) 0.0456(15) Uani 1 1 d . . .
C33 C 0.7707(7) 0.9046(7) 1.4280(4) 0.060(2) Uani 1 1 d . . .
H33A H 0.7305 0.9320 1.3873 0.072 Uiso 1 1 calc R . .
H33B H 0.8386 0.8798 1.4095 0.072 Uiso 1 1 calc R . .
C34 C 0.8324(8) 1.0146(8) 1.4910(6) 0.083(3) Uani 1 1 d . . .
H34A H 0.9010 1.0860 1.4734 0.099 Uiso 1 1 calc R . .
H34B H 0.7654 1.0439 1.5060 0.099 Uiso 1 1 calc R . .
O4 O 0.8878(6) 0.9794(6) 1.5534(4) 0.0864(19) Uani 1 1 d . . .
C35 C 0.7940(9) 0.8696(9) 1.5769(5) 0.078(3) Uani 1 1 d . . .
H35A H 0.7245 0.8914 1.5955 0.094 Uiso 1 1 calc R . .
H35B H 0.8364 0.8447 1.6177 0.094 Uiso 1 1 calc R . .
C36 C 0.7334(8) 0.7577(7) 1.5166(4) 0.063(2) Uani 1 1 d . . .
H36A H 0.8011 0.7311 1.4997 0.075 Uiso 1 1 calc R . .
H36B H 0.6682 0.6855 1.5356 0.075 Uiso 1 1 calc R . .
C37 C 0.2375(11) 0.5157(13) 0.7677(6) 0.136(5) Uani 1 1 d . . .
H37A H 0.2552 0.4769 0.8104 0.163 Uiso 1 1 calc R . .
H37B H 0.3154 0.5414 0.7418 0.163 Uiso 1 1 calc R . .
Cl3 Cl 0.2147(5) 0.6484(5) 0.7989(3) 0.236(3) Uani 1 1 d . . .
Cl4 Cl 0.1033(4) 0.3979(5) 0.7073(2) 0.206(2) Uani 1 1 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'
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
C1 Ru1 C2 90.6(3) . . ?
C1 Ru1 P2 90.1(2) . . ?
C2 Ru1 P2 91.0(2) . . ?
C1 Ru1 P1 96.0(2) . . ?
C2 Ru1 P1 92.4(2) . . ?
P2 Ru1 P1 173.05(7) . . ?
C1 Ru1 Cl1 92.9(3) . . ?
C2 Ru1 Cl1 176.5(2) . . ?
P2 Ru1 Cl1 88.59(7) . . ?
P1 Ru1 Cl1 87.70(7) . . ?
C1 Ru1 Cl2 177.2(3) . . ?
C2 Ru1 Cl2 86.6(2) . . ?
P2 Ru1 Cl2 89.63(6) . . ?
P1 Ru1 Cl2 84.49(7) . . ?
Cl1 Ru1 Cl2 89.91(7) . . ?
C9 P1 C3 105.3(4) . . ?
C9 P1 C15 106.9(4) . . ?
C3 P1 C15 104.4(4) . . ?
C9 P1 Ru1 112.5(2) . . ?
C3 P1 Ru1 116.2(3) . . ?
C15 P1 Ru1 110.8(2) . . ?
C20 P2 C26 103.3(3) . . ?
C20 P2 C32 107.0(3) . . ?
C26 P2 C32 104.7(3) . . ?
C20 P2 Ru1 111.0(2) . . ?
C26 P2 Ru1 118.6(2) . . ?
C32 P2 Ru1 111.3(2) . . ?
O1 C1 Ru1 176.8(7) . . ?
O2 C2 Ru1 177.7(7) . . ?
C4 C3 C8 118.1(8) . . ?
C4 C3 P1 120.5(6) . . ?
C8 C3 P1 121.1(8) . . ?
C3 C4 C5 122.4(10) . . ?
C6 C5 C4 118.7(12) . . ?
C7 C6 C5 120.4(11) . . ?
C6 C7 C8 120.8(12) . . ?
C3 C8 C7 119.5(11) . . ?
C14 C9 C10 118.9(9) . . ?
C14 C9 P1 118.6(8) . . ?
C10 C9 P1 122.3(8) . . ?
C9 C10 C11 122.2(11) . . ?
C12 C11 C10 117.5(13) . . ?
C13 C12 C11 121.7(13) . . ?
C12 C13 C14 119.9(13) . . ?
C9 C14 C13 119.7(11) . . ?
N1 C15 P1 107.2(5) . . ?
C16 N1 C19 108.8(6) . . ?
C16 N1 C15 112.6(6) . . ?
C19 N1 C15 112.4(6) . . ?
N1 C16 C17 110.5(7) . . ?
O3 C17 C16 111.3(8) . . ?
C17 O3 C18 109.3(7) . . ?
O3 C18 C19 112.0(8) . . ?
N1 C19 C18 110.9(7) . . ?
C21 C20 C25 117.7(7) . . ?
C21 C20 P2 123.7(6) . . ?
C25 C20 P2 118.4(5) . . ?
C20 C21 C22 121.0(8) . . ?
C23 C22 C21 120.3(8) . . ?
C24 C23 C22 119.7(8) . . ?
C23 C24 C25 120.5(8) . . ?
C24 C25 C20 120.8(7) . . ?
C31 C26 C27 118.1(7) . . ?
C31 C26 P2 121.2(5) . . ?
C27 C26 P2 120.5(5) . . ?
C28 C27 C26 120.2(7) . . ?
C29 C28 C27 120.4(8) . . ?
C30 C29 C28 119.1(8) . . ?
C31 C30 C29 121.2(8) . . ?
C30 C31 C26 120.9(7) . . ?
N2 C32 P2 113.7(4) . . ?
C32 N2 C36 112.8(5) . . ?
C32 N2 C33 113.3(5) . . ?
C36 N2 C33 108.0(6) . . ?
N2 C33 C34 110.1(6) . . ?
O4 C34 C33 112.5(7) . . ?
C35 O4 C34 110.8(6) . . ?
O4 C35 C36 113.4(7) . . ?
N2 C36 C35 109.8(7) . . ?
Cl3 C37 Cl4 114.9(7) . . ?
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 C1 1.854(9) . ?
Ru1 C2 1.894(8) . ?
Ru1 P2 2.407(2) . ?
Ru1 P1 2.411(2) . ?
Ru1 Cl1 2.441(2) . ?
Ru1 Cl2 2.4465(19) . ?
P1 C9 1.811(9) . ?
P1 C3 1.814(8) . ?
P1 C15 1.919(7) . ?
P2 C20 1.811(7) . ?
P2 C26 1.830(7) . ?
P2 C32 1.858(6) . ?
C1 O1 1.149(8) . ?
C2 O2 1.125(8) . ?
C3 C4 1.381(11) . ?
C3 C8 1.384(11) . ?
C4 C5 1.386(11) . ?
C5 C6 1.369(16) . ?
C6 C7 1.364(18) . ?
C7 C8 1.402(13) . ?
C9 C14 1.372(11) . ?
C9 C10 1.378(11) . ?
C10 C11 1.390(14) . ?
C11 C12 1.375(16) . ?
C12 C13 1.358(16) . ?
C13 C14 1.403(13) . ?
C15 N1 1.472(8) . ?
N1 C16 1.457(9) . ?
N1 C19 1.461(9) . ?
C16 C17 1.519(11) . ?
C17 O3 1.400(9) . ?
O3 C18 1.421(10) . ?
C18 C19 1.481(11) . ?
C20 C21 1.383(9) . ?
C20 C25 1.392(9) . ?
C21 C22 1.385(10) . ?
C22 C23 1.367(11) . ?
C23 C24 1.363(10) . ?
C24 C25 1.384(10) . ?
C26 C31 1.378(9) . ?
C26 C27 1.403(9) . ?
C27 C28 1.379(9) . ?
C28 C29 1.378(10) . ?
C29 C30 1.370(10) . ?
C30 C31 1.364(9) . ?
C32 N2 1.447(7) . ?
N2 C36 1.464(8) . ?
N2 C33 1.466(9) . ?
C33 C34 1.509(10) . ?
C34 O4 1.411(10) . ?
O4 C35 1.403(9) . ?
C35 C36 1.489(10) . ?
C37 Cl3 1.677(13) . ?
C37 Cl4 1.764(12) . ?
