#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/07/7010728.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_7010728
loop_
_publ_author_name
'Toni-J. J. Kinnunen'
'Matti Haukka'
'Matti Nousiainen'
'Antti Patrikka'
'Tapani A. Pakkanen'
_publ_section_title
;
 Electron withdrawing and electron donating effects of 4,4'-bipyridine
 substituents on ruthenium mono(bipyridine) complexes
;
_journal_issue                   18
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              2649
_journal_page_last               2654
_journal_paper_doi               10.1039/b103067c
_journal_year                    2001
_chemical_formula_sum            'C12 H6 Cl2 N4 O6 Ru'
_chemical_formula_weight         474.18
_chemical_name_common            trans(Cl)-[Ru(4,4'-NObpy)(CO)2Cl2]
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.6703(9)
_cell_length_b                   38.6235(5)
_cell_length_c                   7.8367(2)
_cell_measurement_temperature    120(2)
_cell_volume                     6559.2(3)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1999)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL v.5.1 (Bruker Axs, 1998)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24184
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.8793
_exptl_absorpt_correction_T_min  0.6929
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3176
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0242
_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)+(0.0139P)²+6.4214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                3017
_reflns_number_total             3176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103067c.txt
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_database_code               7010728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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 0.725402(11) 0.084896(6) 0.58649(3) 0.02480(8) Uani 1 1 d . . .
Cl1 Cl 0.74488(4) 0.028592(19) 0.69645(9) 0.03193(19) Uani 1 1 d . . .
Cl2 Cl 0.71145(4) 0.13886(2) 0.44527(12) 0.0413(2) Uani 1 1 d . . .
C1 C 0.77811(17) 0.10530(9) 0.7478(5) 0.0379(9) Uani 1 1 d . . .
O1 O 0.80883(13) 0.11765(7) 0.8450(4) 0.0596(7) Uani 1 1 d . . .
C2 C 0.66247(17) 0.09386(8) 0.7476(4) 0.0341(8) Uani 1 1 d . . .
O2 O 0.62728(12) 0.09914(6) 0.8493(3) 0.0529(7) Uani 1 1 d . . .
N1 N 0.67192(11) 0.06219(6) 0.3908(3) 0.0198(5) Uani 1 1 d . . .
N2 N 0.79169(11) 0.07303(6) 0.3990(3) 0.0249(6) Uani 1 1 d . . .
C10 C 0.60992(13) 0.05801(7) 0.3970(4) 0.0265(7) Uani 1 1 d . . .
H10 H 0.5888 0.0631 0.5002 0.032 Uiso 1 1 calc R . .
C11 C 0.57671(14) 0.04673(8) 0.2591(4) 0.0295(8) Uani 1 1 d . . .
H11 H 0.5331 0.0446 0.2641 0.035 Uiso 1 1 calc R . .
C12 C 0.60841(12) 0.03862(7) 0.1146(4) 0.0244(7) Uani 1 1 d . . .
N4 N 0.57379(12) 0.02807(7) -0.0400(4) 0.0395(7) Uani 1 1 d . . .
O11 O 0.51882(11) 0.03549(8) -0.0421(4) 0.0778(10) Uani 1 1 d . . .
O12 O 0.60159(11) 0.01433(7) -0.1544(4) 0.0574(7) Uani 1 1 d . . .
C13 C 0.67185(12) 0.04088(7) 0.1047(4) 0.0199(6) Uani 1 1 d . . .
H13 H 0.6935 0.0340 0.0049 0.024 Uiso 1 1 calc R . .
C14 C 0.70267(12) 0.05361(7) 0.2462(3) 0.0179(6) Uani 1 1 d . . .
C15 C 0.77031(12) 0.05895(7) 0.2523(4) 0.0201(6) Uani 1 1 d . . .
C16 C 0.80986(12) 0.04962(7) 0.1206(4) 0.0234(7) Uani 1 1 d . . .
H16 H 0.7948 0.0398 0.0176 0.028 Uiso 1 1 calc R . .
C17 C 0.87197(13) 0.05531(8) 0.1464(4) 0.0303(8) Uani 1 1 d . . .
N5 N 0.91616(13) 0.04501(9) 0.0100(5) 0.0460(8) Uani 1 1 d . . .
O21 O 0.97000(12) 0.05216(10) 0.0364(4) 0.0825(11) Uani 1 1 d . . .
O22 O 0.89627(13) 0.03088(7) -0.1136(4) 0.0628(9) Uani 1 1 d . . .
C18 C 0.89406(15) 0.06963(9) 0.2936(5) 0.0418(10) Uani 1 1 d . . .
H18 H 0.9370 0.0734 0.3092 0.050 Uiso 1 1 calc R . .
C19 C 0.85249(15) 0.07846(8) 0.4181(5) 0.0365(8) Uani 1 1 d . . .
H19 H 0.8671 0.0887 0.5206 0.044 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
_geom_angle_publ_flag
C1 Ru1 C2 84.96(15) . . ?
C1 Ru1 N2 98.42(13) . . ?
C2 Ru1 N2 176.55(13) . . ?
C1 Ru1 N1 175.44(13) . . ?
C2 Ru1 N1 99.49(12) . . ?
N2 Ru1 N1 77.14(9) . . ?
C1 Ru1 Cl1 91.82(11) . . ?
C2 Ru1 Cl1 93.07(10) . . ?
N2 Ru1 Cl1 86.14(7) . . ?
N1 Ru1 Cl1 88.90(6) . . ?
C1 Ru1 Cl2 91.31(11) . . ?
C2 Ru1 Cl2 93.36(10) . . ?
N2 Ru1 Cl2 87.29(7) . . ?
N1 Ru1 Cl2 87.50(6) . . ?
Cl1 Ru1 Cl2 173.07(3) . . ?
O1 C1 Ru1 179.0(4) . . ?
O2 C2 Ru1 176.6(3) . . ?
C10 N1 C14 119.2(2) . . ?
C10 N1 Ru1 124.63(19) . . ?
C14 N1 Ru1 116.00(18) . . ?
C19 N2 C15 119.6(3) . . ?
C19 N2 Ru1 123.9(2) . . ?
C15 N2 Ru1 116.53(18) . . ?
N1 C10 C11 122.1(3) . . ?
N1 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 117.7(3) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C11 C12 C13 122.3(3) . . ?
C11 C12 N4 119.2(2) . . ?
C13 C12 N4 118.4(3) . . ?
O12 N4 O11 125.4(3) . . ?
O12 N4 C12 118.5(2) . . ?
O11 N4 C12 116.0(3) . . ?
C12 C13 C14 117.3(3) . . ?
C12 C13 H13 121.4 . . ?
C14 C13 H13 121.4 . . ?
N1 C14 C13 121.3(2) . . ?
N1 C14 C15 115.2(2) . . ?
C13 C14 C15 123.5(2) . . ?
N2 C15 C16 121.6(2) . . ?
N2 C15 C14 115.0(2) . . ?
C16 C15 C14 123.4(3) . . ?
C17 C16 C15 116.9(3) . . ?
C17 C16 H16 121.6 . . ?
C15 C16 H16 121.6 . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 N5 119.3(3) . . ?
C16 C17 N5 118.7(3) . . ?
O22 N5 O21 126.0(3) . . ?
O22 N5 C17 118.2(3) . . ?
O21 N5 C17 115.7(4) . . ?
C17 C18 C19 118.1(3) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
N2 C19 C18 121.8(3) . . ?
N2 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
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 1.877(4) . ?
Ru1 C2 1.890(4) . ?
Ru1 N2 2.106(3) . ?
Ru1 N1 2.113(2) . ?
Ru1 Cl1 2.3769(8) . ?
Ru1 Cl2 2.3791(8) . ?
C1 O1 1.118(4) . ?
C2 O2 1.122(4) . ?
N1 C10 1.354(4) . ?
N1 C14 1.356(3) . ?
N2 C19 1.343(4) . ?
N2 C15 1.353(4) . ?
C10 C11 1.369(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.361(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(4) . ?
C12 N4 1.482(4) . ?
N4 O12 1.203(3) . ?
N4 O11 1.225(3) . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.481(4) . ?
C15 C16 1.389(4) . ?
C16 C17 1.379(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(5) . ?
C17 N5 1.489(4) . ?
N5 O22 1.192(4) . ?
N5 O21 1.217(4) . ?
C18 C19 1.371(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Ru1 C1 O1 -19(22) . . . . ?
N2 Ru1 C1 O1 162(100) . . . . ?
N1 Ru1 C1 O1 149(100) . . . . ?
Cl1 Ru1 C1 O1 -112(22) . . . . ?
Cl2 Ru1 C1 O1 74(22) . . . . ?
C1 Ru1 C2 O2 -26(5) . . . . ?
N2 Ru1 C2 O2 143(4) . . . . ?
N1 Ru1 C2 O2 155(5) . . . . ?
Cl1 Ru1 C2 O2 66(5) . . . . ?
Cl2 Ru1 C2 O2 -117(5) . . . . ?
C1 Ru1 N1 C10 -166.3(15) . . . . ?
C2 Ru1 N1 C10 1.6(2) . . . . ?
N2 Ru1 N1 C10 -179.2(2) . . . . ?
Cl1 Ru1 N1 C10 94.5(2) . . . . ?
Cl2 Ru1 N1 C10 -91.4(2) . . . . ?
C1 Ru1 N1 C14 9.1(16) . . . . ?
C2 Ru1 N1 C14 177.0(2) . . . . ?
N2 Ru1 N1 C14 -3.75(19) . . . . ?
Cl1 Ru1 N1 C14 -90.05(18) . . . . ?
Cl2 Ru1 N1 C14 84.04(19) . . . . ?
C1 Ru1 N2 C19 3.6(3) . . . . ?
C2 Ru1 N2 C19 -164(2) . . . . ?
N1 Ru1 N2 C19 -177.4(3) . . . . ?
Cl1 Ru1 N2 C19 -87.6(2) . . . . ?
Cl2 Ru1 N2 C19 94.6(2) . . . . ?
C1 Ru1 N2 C15 -176.7(2) . . . . ?
C2 Ru1 N2 C15 15(2) . . . . ?
N1 Ru1 N2 C15 2.26(19) . . . . ?
Cl1 Ru1 N2 C15 92.0(2) . . . . ?
Cl2 Ru1 N2 C15 -85.8(2) . . . . ?
C14 N1 C10 C11 -2.8(4) . . . . ?
Ru1 N1 C10 C11 172.5(2) . . . . ?
N1 C10 C11 C12 2.1(5) . . . . ?
C10 C11 C12 C13 1.1(5) . . . . ?
C10 C11 C12 N4 -176.8(3) . . . . ?
C11 C12 N4 O12 -165.1(3) . . . . ?
C13 C12 N4 O12 16.9(4) . . . . ?
C11 C12 N4 O11 17.7(5) . . . . ?
C13 C12 N4 O11 -160.4(3) . . . . ?
C11 C12 C13 C14 -3.3(4) . . . . ?
N4 C12 C13 C14 174.6(3) . . . . ?
C10 N1 C14 C13 0.4(4) . . . . ?
Ru1 N1 C14 C13 -175.29(19) . . . . ?
C10 N1 C14 C15 -179.7(2) . . . . ?
Ru1 N1 C14 C15 4.6(3) . . . . ?
C12 C13 C14 N1 2.6(4) . . . . ?
C12 C13 C14 C15 -177.3(3) . . . . ?
C19 N2 C15 C16 0.6(4) . . . . ?
Ru1 N2 C15 C16 -179.1(2) . . . . ?
C19 N2 C15 C14 179.1(3) . . . . ?
Ru1 N2 C15 C14 -0.6(3) . . . . ?
N1 C14 C15 N2 -2.7(4) . . . . ?
C13 C14 C15 N2 177.2(3) . . . . ?
N1 C14 C15 C16 175.8(2) . . . . ?
C13 C14 C15 C16 -4.3(4) . . . . ?
N2 C15 C16 C17 0.1(4) . . . . ?
C14 C15 C16 C17 -178.3(3) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C15 C16 C17 N5 178.7(3) . . . . ?
C18 C17 N5 O22 176.1(3) . . . . ?
C16 C17 N5 O22 -3.1(5) . . . . ?
C18 C17 N5 O21 -4.2(5) . . . . ?
C16 C17 N5 O21 176.6(3) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
N5 C17 C18 C19 -179.1(3) . . . . ?
C15 N2 C19 C18 -1.0(5) . . . . ?
Ru1 N2 C19 C18 178.6(2) . . . . ?
C17 C18 C19 N2 0.7(5) . . . . ?
