#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:09:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180005 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/99/7029979.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_7029979
loop_
_publ_author_name
'Kundu, Tanaya'
'Schweinfurth, David'
'Sarkar, Biprajit'
'Mondal, Tapan Kumar'
'Fiedler, Jan'
'Mobin, Shaikh M.'
'Puranik, Vedavati G.'
'Kaim, Wolfgang'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 Strong metal-metal coupling in mixed-valent intermediates
 [Cl(L)Ru(μ-tppz)Ru(L)Cl]+, L = β-diketonato ligands, tppz =
 2,3,5,6-tetrakis(2-pyridyl)pyrazine.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13429
_journal_page_last               13440
_journal_paper_doi               10.1039/c2dt31763j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C38 H38 Cl2 N6 O4 Ru2'
_chemical_formula_weight         915.78
_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                101.726(2)
_cell_angle_beta                 99.723(2)
_cell_angle_gamma                98.659(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8953(2)
_cell_length_b                   9.2556(2)
_cell_length_c                   11.3444(3)
_cell_measurement_reflns_used    6039
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.8212
_cell_measurement_theta_min      3.2746
_cell_volume                     884.68(4)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       ω/q-scan
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0349
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6381
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.8087
_exptl_absorpt_correction_T_min  0.7219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0247
_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)+(0.0333P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                2718
_reflns_number_total             3103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31763j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7029979
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 0.13044(2) 0.13980(3) 0.786968(18) 0.01612(8) Uani 1 1 d .
Cl1 Cl 0.19275(8) -0.09870(8) 0.71146(6) 0.02435(16) Uani 1 1 d .
O1 O 0.07824(19) 0.3461(2) 0.85076(15) 0.0203(4) Uani 1 1 d .
O2 O 0.2111(2) 0.2167(2) 0.64358(16) 0.0226(4) Uani 1 1 d .
N1 N -0.1008(2) 0.0842(3) 0.70692(18) 0.0177(5) Uani 1 1 d .
N2 N 0.0533(2) 0.0667(2) 0.91528(18) 0.0152(5) Uani 1 1 d .
N3 N 0.3271(2) 0.1986(3) 0.91920(19) 0.0176(5) Uani 1 1 d .
C1 C -0.1692(3) 0.1147(3) 0.6025(2) 0.0201(6) Uani 1 1 d .
H1 H -0.1090 0.1291 0.5428 0.024 Uiso 1 1 calc R
C2 C -0.3236(3) 0.1259(3) 0.5786(2) 0.0223(6) Uani 1 1 d .
H2 H -0.3690 0.1460 0.5030 0.027 Uiso 1 1 calc R
C3 C -0.4118(3) 0.1076(3) 0.6656(2) 0.0222(6) Uani 1 1 d .
H3 H -0.5168 0.1203 0.6531 0.027 Uiso 1 1 calc R
C4 C -0.3434(3) 0.0702(3) 0.7716(2) 0.0188(6) Uani 1 1 d .
H4 H -0.4021 0.0571 0.8326 0.023 Uiso 1 1 calc R
C5 C -0.1908(3) 0.0520(3) 0.7891(2) 0.0166(6) Uani 1 1 d .
C6 C -0.1040(3) 0.0147(3) 0.8988(2) 0.0156(6) Uani 1 1 d .
C7 C 0.1581(3) 0.0606(3) 1.0177(2) 0.0158(6) Uani 1 1 d .
C8 C 0.3121(3) 0.1515(3) 1.0245(2) 0.0172(6) Uani 1 1 d .
C9 C 0.4288(3) 0.2047(3) 1.1295(2) 0.0222(6) Uani 1 1 d .
H9 H 0.4161 0.1752 1.2032 0.027 Uiso 1 1 calc R
C10 C 0.5631(3) 0.2998(3) 1.1277(3) 0.0262(7) Uani 1 1 d .
H10 H 0.6441 0.3338 1.1989 0.031 Uiso 1 1 calc R
C11 C 0.5779(3) 0.3446(3) 1.0211(3) 0.0263(7) Uani 1 1 d .
H11 H 0.6697 0.4094 1.0172 0.032 Uiso 1 1 calc R
C12 C 0.4580(3) 0.2943(3) 0.9205(2) 0.0225(6) Uani 1 1 d .
H12 H 0.4677 0.3284 0.8482 0.027 Uiso 1 1 calc R
C13 C -0.1876(3) 0.5093(4) 0.8153(3) 0.0351(8) Uani 1 1 d .
H13A H -0.2290 0.4860 0.7265 0.053 Uiso 1 1 calc R
H13B H -0.2384 0.5856 0.8571 0.053 Uiso 1 1 calc R
H13C H -0.2077 0.4179 0.8457 0.053 Uiso 1 1 calc R
C14 C -0.0129(3) 0.5688(3) 0.8413(3) 0.0271(7) Uani 1 1 d .
H14A H 0.0090 0.6553 0.8038 0.033 Uiso 1 1 calc R
H14B H 0.0280 0.6030 0.9311 0.033 Uiso 1 1 calc R
C15 C 0.0644(3) 0.4442(3) 0.7875(2) 0.0213(6) Uani 1 1 d .
C16 C 0.1102(3) 0.4433(3) 0.6753(2) 0.0229(6) Uani 1 1 d .
H16 H 0.0910 0.5238 0.6382 0.027 Uiso 1 1 calc R
C17 C 0.1817(3) 0.3353(4) 0.6121(2) 0.0230(6) Uani 1 1 d .
C18 C 0.2254(4) 0.3586(4) 0.4924(3) 0.0370(8) Uani 1 1 d .
H18A H 0.1396 0.3025 0.4232 0.044 Uiso 1 1 calc R
H18B H 0.2354 0.4667 0.4927 0.044 Uiso 1 1 calc R
C19 C 0.3715(4) 0.3102(4) 0.4700(3) 0.0419(9) Uani 1 1 d .
H19A H 0.4577 0.3660 0.5373 0.063 Uiso 1 1 calc R
H19B H 0.3919 0.3302 0.3920 0.063 Uiso 1 1 calc R
H19C H 0.3615 0.2023 0.4659 0.063 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'
N N 0.0061 0.0033 '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'
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
N2 Ru1 N3 80.49(8) . .
N2 Ru1 N1 81.12(8) . .
N3 Ru1 N1 159.93(8) . .
N2 Ru1 O1 90.54(8) . .
N3 Ru1 O1 88.76(8) . .
N1 Ru1 O1 83.44(8) . .
N2 Ru1 O2 178.78(8) . .
N3 Ru1 O2 100.64(8) . .
N1 Ru1 O2 97.83(8) . .
O1 Ru1 O2 89.96(7) . .
N2 Ru1 Cl1 90.08(7) . .
N3 Ru1 Cl1 91.20(7) . .
N1 Ru1 Cl1 96.80(7) . .
O1 Ru1 Cl1 179.37(5) . .
O2 Ru1 Cl1 89.43(6) . .
C15 O1 Ru1 124.33(17) . .
C17 O2 Ru1 123.56(17) . .
C1 N1 C5 118.6(2) . .
C1 N1 Ru1 126.91(17) . .
C5 N1 Ru1 111.76(15) . .
C6 N2 C7 122.6(2) . .
C6 N2 Ru1 118.62(16) . .
C7 N2 Ru1 118.64(16) . .
C12 N3 C8 118.3(2) . .
C12 N3 Ru1 126.96(18) . .
C8 N3 Ru1 113.96(16) . .
N1 C1 C2 122.5(2) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C1 C2 C3 119.3(2) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C2 C3 C4 118.5(2) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
C5 C4 C3 120.4(2) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
N1 C5 C4 120.2(2) . .
N1 C5 C6 113.9(2) . .
C4 C5 C6 125.6(2) . .
N2 C6 C7 118.8(2) . 2_557
N2 C6 C5 111.2(2) . .
C7 C6 C5 130.0(2) 2_557 .
N2 C7 C6 118.2(2) . 2_557
N2 C7 C8 111.1(2) . .
C6 C7 C8 130.4(2) 2_557 .
N3 C8 C9 119.9(2) . .
N3 C8 C7 113.9(2) . .
C9 C8 C7 125.7(2) . .
C10 C9 C8 120.6(2) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C11 C10 C9 119.0(3) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C12 C11 C10 118.8(2) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
N3 C12 C11 123.3(2) . .
N3 C12 H12 118.4 . .
C11 C12 H12 118.4 . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C13 108.5(2) . .
C15 C14 H14A 110.0 . .
C13 C14 H14A 110.0 . .
C15 C14 H14B 110.0 . .
C13 C14 H14B 110.0 . .
H14A C14 H14B 108.4 . .
O1 C15 C16 126.4(3) . .
O1 C15 C14 114.4(2) . .
C16 C15 C14 119.2(3) . .
C15 C16 C17 126.5(3) . .
C15 C16 H16 116.7 . .
C17 C16 H16 116.7 . .
O2 C17 C16 126.3(2) . .
O2 C17 C18 116.0(3) . .
C16 C17 C18 117.7(3) . .
C19 C18 C17 114.6(3) . .
C19 C18 H18A 108.6 . .
C17 C18 H18A 108.6 . .
C19 C18 H18B 108.6 . .
C17 C18 H18B 108.6 . .
H18A C18 H18B 107.6 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N2 1.909(2) .
Ru1 N3 2.025(2) .
Ru1 N1 2.045(2) .
Ru1 O1 2.050(2) .
Ru1 O2 2.0924(18) .
Ru1 Cl1 2.3820(8) .
O1 C15 1.274(3) .
O2 C17 1.271(4) .
N1 C1 1.340(3) .
N1 C5 1.375(3) .
N2 C6 1.377(3) .
N2 C7 1.378(3) .
N3 C12 1.349(3) .
N3 C8 1.373(3) .
C1 C2 1.378(4) .
C1 H1 0.9500 .
C2 C3 1.381(4) .
C2 H2 0.9500 .
C3 C4 1.386(4) .
C3 H3 0.9500 .
C4 C5 1.380(3) .
C4 H4 0.9500 .
C5 C6 1.481(3) .
C6 C7 1.392(4) 2_557
C7 C6 1.392(4) 2_557
C7 C8 1.476(3) .
C8 C9 1.389(4) .
C9 C10 1.379(4) .
C9 H9 0.9500 .
C10 C11 1.376(4) .
C10 H10 0.9500 .
C11 C12 1.371(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.526(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.507(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.399(4) .
C16 C17 1.404(4) .
C16 H16 0.9500 .
C17 C18 1.521(4) .
C18 C19 1.481(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Ru1 O1 C15 -161.14(19) . .
N3 Ru1 O1 C15 118.38(19) . .
N1 Ru1 O1 C15 -80.14(19) . .
O2 Ru1 O1 C15 17.74(19) . .
Cl1 Ru1 O1 C15 32(5) . .
N2 Ru1 O2 C17 98(4) . .
N3 Ru1 O2 C17 -104.4(2) . .
N1 Ru1 O2 C17 67.7(2) . .
O1 Ru1 O2 C17 -15.7(2) . .
Cl1 Ru1 O2 C17 164.5(2) . .
N2 Ru1 N1 C1 171.8(2) . .
N3 Ru1 N1 C1 148.0(3) . .
O1 Ru1 N1 C1 80.2(2) . .
O2 Ru1 N1 C1 -8.8(2) . .
Cl1 Ru1 N1 C1 -99.2(2) . .
N2 Ru1 N1 C5 10.85(18) . .
N3 Ru1 N1 C5 -13.0(4) . .
O1 Ru1 N1 C5 -80.74(18) . .
O2 Ru1 N1 C5 -169.78(18) . .
Cl1 Ru1 N1 C5 99.86(18) . .
N3 Ru1 N2 C6 172.2(2) . .
N1 Ru1 N2 C6 0.3(2) . .
O1 Ru1 N2 C6 83.6(2) . .
O2 Ru1 N2 C6 -30(4) . .
Cl1 Ru1 N2 C6 -96.55(19) . .
N3 Ru1 N2 C7 -11.20(19) . .
N1 Ru1 N2 C7 176.9(2) . .
O1 Ru1 N2 C7 -99.9(2) . .
O2 Ru1 N2 C7 146(4) . .
Cl1 Ru1 N2 C7 80.00(19) . .
N2 Ru1 N3 C12 -165.7(2) . .
N1 Ru1 N3 C12 -141.8(3) . .
O1 Ru1 N3 C12 -74.9(2) . .
O2 Ru1 N3 C12 14.8(2) . .
Cl1 Ru1 N3 C12 104.4(2) . .
N2 Ru1 N3 C8 3.98(19) . .
N1 Ru1 N3 C8 27.8(4) . .
O1 Ru1 N3 C8 94.74(19) . .
O2 Ru1 N3 C8 -175.54(18) . .
Cl1 Ru1 N3 C8 -85.89(18) . .
C5 N1 C1 C2 4.9(4) . .
Ru1 N1 C1 C2 -154.9(2) . .
N1 C1 C2 C3 1.1(4) . .
C1 C2 C3 C4 -3.5(4) . .
C2 C3 C4 C5 0.0(4) . .
C1 N1 C5 C4 -8.4(4) . .
Ru1 N1 C5 C4 154.3(2) . .
C1 N1 C5 C6 177.9(2) . .
Ru1 N1 C5 C6 -19.4(3) . .
C3 C4 C5 N1 6.0(4) . .
C3 C4 C5 C6 178.9(3) . .
C7 N2 C6 C7 -6.6(4) . 2_557
Ru1 N2 C6 C7 169.77(19) . 2_557
C7 N2 C6 C5 173.0(2) . .
Ru1 N2 C6 C5 -10.6(3) . .
N1 C5 C6 N2 19.7(3) . .
C4 C5 C6 N2 -153.6(3) . .
N1 C5 C6 C7 -160.7(3) . 2_557
C4 C5 C6 C7 26.0(5) . 2_557
C6 N2 C7 C6 6.6(4) . 2_557
Ru1 N2 C7 C6 -169.81(19) . 2_557
C6 N2 C7 C8 -168.0(2) . .
Ru1 N2 C7 C8 15.6(3) . .
C12 N3 C8 C9 1.2(4) . .
Ru1 N3 C8 C9 -169.4(2) . .
C12 N3 C8 C7 173.7(2) . .
Ru1 N3 C8 C7 3.1(3) . .
N2 C7 C8 N3 -11.4(3) . .
C6 C7 C8 N3 174.8(3) 2_557 .
N2 C7 C8 C9 160.5(3) . .
C6 C7 C8 C9 -13.3(5) 2_557 .
N3 C8 C9 C10 -2.7(4) . .
C7 C8 C9 C10 -174.2(3) . .
C8 C9 C10 C11 1.7(5) . .
C9 C10 C11 C12 0.6(5) . .
C8 N3 C12 C11 1.2(4) . .
Ru1 N3 C12 C11 170.5(2) . .
C10 C11 C12 N3 -2.1(5) . .
Ru1 O1 C15 C16 -13.2(4) . .
Ru1 O1 C15 C14 165.31(16) . .
C13 C14 C15 O1 -77.2(3) . .
C13 C14 C15 C16 101.4(3) . .
O1 C15 C16 C17 -0.8(4) . .
C14 C15 C16 C17 -179.3(2) . .
Ru1 O2 C17 C16 8.8(4) . .
Ru1 O2 C17 C18 -169.55(19) . .
C15 C16 C17 O2 3.1(5) . .
C15 C16 C17 C18 -178.5(3) . .
O2 C17 C18 C19 -37.2(4) . .
C16 C17 C18 C19 144.3(3) . .
