#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:40:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179802 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009841.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_7009841
loop_
_publ_author_name
'Sven Rau'
'Mario Ruben'
'Torsten Büttner'
'Christian Temme'
'Sylvana Dautz'
'Helmar Görls'
'Manfred Rudolph'
'Dirk Walther'
'Andre Brodkorb'
'Marco Duati'
'Christine O'Connor'
'Johannes G. Vos'
_publ_section_title
;
 Bis(R-bipyridyl)ruthenium bibenzimidazole complexes
 (R = H, Me or But): supramolecular arrangement via
 hydrogen bonds, photo- and electro-chemical properties and reactivity
 towards carbon dioxide
;
_journal_issue                   20
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3649
_journal_page_last               3657
_journal_paper_doi               10.1039/b003992f
_journal_year                    2000
_chemical_formula_sum            'C53 H66 N8 O3 Ru'
_chemical_formula_weight         964.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.083(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7219(5)
_cell_length_b                   17.5925(8)
_cell_length_c                   24.522(1)
_cell_measurement_temperature    183(2)
_cell_volume                     4962.6(4)
_computing_cell_refinement       DENZO
_computing_data_collection       DENZO
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       phi-scan
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5809
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.366
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0027(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.231
_refine_ls_goodness_of_fit_obs   1.260
_refine_ls_hydrogen_treatment    rigid-group
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.371
_refine_ls_restrained_S_obs      1.260
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_obs          0.0526
_refine_ls_shift/esd_max         -0.158
_refine_ls_shift/esd_mean        0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1741
_refine_ls_wR_factor_obs         0.1482
_reflns_number_observed          2786
_reflns_number_total             3209
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003992f.txt
_cod_data_source_block           FO785
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7009841
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru Ru 1.0000 1.01465(3) 0.7500 0.0352(3) Uani 1 d S .
N1 N 0.8993(4) 0.9213(2) 0.71602(14) 0.0431(9) Uani 1 d . .
N2 N 0.8804(5) 0.7917(3) 0.7102(2) 0.0609(13) Uani 1 d . .
N3 N 0.8930(3) 1.0953(2) 0.70618(14) 0.0411(9) Uani 1 d . .
N4 N 1.0695(3) 1.0234(2) 0.67939(14) 0.0368(8) Uani 1 d . .
C1 C 0.9437(5) 0.8517(3) 0.7313(2) 0.0472(11) Uani 1 d . .
C2 C 0.7852(6) 0.8245(4) 0.6773(2) 0.060(2) Uani 1 d . .
C3 C 0.6845(7) 0.7913(5) 0.6438(3) 0.082(2) Uani 1 d . .
H3 H 0.6750(7) 0.7377(5) 0.6422(3) 0.099 Uiso 1 calc R .
C4 C 0.6014(7) 0.8383(6) 0.6139(3) 0.089(3) Uani 1 d . .
H4 H 0.5353(7) 0.8164(6) 0.5908(3) 0.106 Uiso 1 calc R .
C5 C 0.6121(5) 0.9172(6) 0.6168(2) 0.081(2) Uani 1 d . .
H5 H 0.5525(5) 0.9477(6) 0.5958(2) 0.098 Uiso 1 calc R .
C6 C 0.7084(5) 0.9527(4) 0.6499(2) 0.062(2) Uani 1 d . .
H6 H 0.7153(5) 1.0065(4) 0.6517(2) 0.075 Uiso 1 calc R .
C7 C 0.7936(5) 0.9056(3) 0.6800(2) 0.0511(13) Uani 1 d . .
C8 C 0.8042(5) 1.1303(3) 0.7223(2) 0.0486(12) Uani 1 d . .
H8 H 0.7918(5) 1.1210(3) 0.7589(2) 0.058 Uiso 1 calc R .
C9 C 0.7293(5) 1.1792(3) 0.6890(2) 0.0517(13) Uani 1 d . .
H9 H 0.6674(5) 1.2024(3) 0.7028(2) 0.062 Uiso 1 calc R .
C10 C 0.7447(4) 1.1947(3) 0.6344(2) 0.0450(11) Uani 1 d . .
C11 C 0.8386(4) 1.1598(3) 0.6184(2) 0.0407(10) Uani 1 d . .
H11 H 0.8525(4) 1.1688(3) 0.5820(2) 0.049 Uiso 1 calc R .
C12 C 0.9136(4) 1.1117(3) 0.6538(2) 0.0383(10) Uani 1 d . .
C13 C 1.0168(4) 1.0744(3) 0.64017(15) 0.0351(10) Uani 1 d . .
C14 C 1.0622(4) 1.0905(3) 0.5927(2) 0.0366(10) Uani 1 d . .
H14 H 1.0245(4) 1.1265(3) 0.5664(2) 0.044 Uiso 1 calc R .
C15 C 1.1631(4) 1.0538(3) 0.5836(2) 0.0397(10) Uani 1 d . .
C16 C 1.2142(4) 1.0025(3) 0.6236(2) 0.0429(11) Uani 1 d . .
H16 H 1.2834(4) 0.9769(3) 0.6194(2) 0.051 Uiso 1 calc R .
C17 C 1.1655(5) 0.9879(3) 0.6700(2) 0.0446(11) Uani 1 d . .
H17 H 1.2015(5) 0.9512(3) 0.6962(2) 0.054 Uiso 1 calc R .
C18 C 0.6605(5) 1.2442(4) 0.5940(2) 0.0558(14) Uani 1 d . .
C19 C 0.5928(6) 1.1930(5) 0.5484(2) 0.073(2) Uani 1 d . .
H19A H 0.5385(6) 1.2240(5) 0.5221(2) 0.110 Uiso 1 calc R .
H19B H 0.5493(6) 1.1549(5) 0.5652(2) 0.110 Uiso 1 calc R .
H19C H 0.6473(6) 1.1675(5) 0.5287(2) 0.110 Uiso 1 calc R .
C20 C 0.5737(7) 1.2864(5) 0.6235(2) 0.082(2) Uani 1 d . .
H20A H 0.5215(7) 1.3176(5) 0.5964(2) 0.123 Uiso 1 calc R .
H20B H 0.6166(7) 1.3191(5) 0.6528(2) 0.123 Uiso 1 calc R .
H20C H 0.5280(7) 1.2493(5) 0.6400(2) 0.123 Uiso 1 calc R .
C21 C 0.7292(6) 1.3038(4) 0.5686(2) 0.071(2) Uani 1 d . .
H21A H 0.6754(6) 1.3357(4) 0.5428(2) 0.106 Uiso 1 calc R .
H21B H 0.7832(6) 1.2784(4) 0.5486(2) 0.106 Uiso 1 calc R .
H21C H 0.7731(6) 1.3356(4) 0.5982(2) 0.106 Uiso 1 calc R .
C22 C 1.2144(4) 1.0714(3) 0.5312(2) 0.0473(12) Uani 1 d . .
C23 C 1.1302(7) 1.0435(7) 0.4803(3) 0.102(3) Uani 1 d . .
H23A H 1.1192(7) 0.9885(7) 0.4833(3) 0.154 Uiso 1 calc R .
H23B H 1.1616(7) 1.0545(7) 0.4469(3) 0.154 Uiso 1 calc R .
H23C H 1.0553(7) 1.0693(7) 0.4779(3) 0.154 Uiso 1 calc R .
C24 C 1.3342(7) 1.0333(5) 0.5343(3) 0.085(2) Uani 1 d . .
H24A H 1.3881(7) 1.0517(5) 0.5672(3) 0.127 Uiso 1 calc R .
H24B H 1.3646(7) 1.0459(5) 0.5009(3) 0.127 Uiso 1 calc R .
H24C H 1.3258(7) 0.9780(5) 0.5367(3) 0.127 Uiso 1 calc R .
C25 C 1.2344(8) 1.1575(5) 0.5281(3) 0.091(2) Uani 1 d . .
H25A H 1.2889(8) 1.1741(5) 0.5615(3) 0.137 Uiso 1 calc R .
H25B H 1.1603(8) 1.1843(5) 0.5259(3) 0.137 Uiso 1 calc R .
H25C H 1.2668(8) 1.1692(5) 0.4951(3) 0.137 Uiso 1 calc R .
O2 O 0.3725(10) 0.8712(9) 0.6973(4) 0.109(4) Uani 0.50 d P -1
C26 C 0.5096(33) 0.9409(15) 0.7565(16) 0.136(13) Uani 0.50 d P -1
H26A H 0.4632(33) 0.9838(15) 0.7390(16) 0.204 Uiso 0.50 calc PR -1
H26B H 0.5894(33) 0.9455(15) 0.7503(16) 0.204 Uiso 0.50 calc PR -1
H26C H 0.5100(33) 0.9409(15) 0.7965(16) 0.204 Uiso 0.50 calc PR -1
C27 C 0.4587(11) 0.8695(8) 0.7320(5) 0.062(3) Uani 0.50 d P -1
C28 C 0.5157(41) 0.7976(14) 0.7518(17) 0.119(12) Uani 0.50 d P -1
H28A H 0.4727(41) 0.7551(14) 0.7316(17) 0.178 Uiso 0.50 calc PR -1
H28B H 0.5169(41) 0.7921(14) 0.7916(17) 0.178 Uiso 0.50 calc PR -1
H28C H 0.5956(41) 0.7977(14) 0.7452(17) 0.178 Uiso 0.50 calc PR -1
O1 O 0.9061(8) 0.6337(4) 0.6979(4) 0.144(3) Uani 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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
N4 Ru N4 171.4(2) . 6_757 ?
N4 Ru N3 95.04(14) . 6_757 ?
N4 Ru N3 78.95(14) 6_757 6_757 ?
N4 Ru N3 78.95(14) . . ?
N4 Ru N3 95.04(14) 6_757 . ?
N3 Ru N3 92.6(2) 6_757 . ?
N4 Ru N1 90.46(14) . . ?
N4 Ru N1 96.29(14) 6_757 . ?
N3 Ru N1 171.07(14) 6_757 . ?
N3 Ru N1 95.3(2) . . ?
N4 Ru N1 96.29(14) . 6_757 ?
N4 Ru N1 90.46(14) 6_757 6_757 ?
N3 Ru N1 95.3(2) 6_757 6_757 ?
N3 Ru N1 171.07(14) . 6_757 ?
N1 Ru N1 77.0(2) . 6_757 ?
C1 N1 C7 104.0(4) . . ?
C1 N1 Ru 116.1(3) . . ?
C7 N1 Ru 139.9(4) . . ?
C1 N2 C2 103.0(5) . . ?
C8 N3 C12 117.8(4) . . ?
C8 N3 Ru 126.6(3) . . ?
C12 N3 Ru 115.6(3) . . ?
C17 N4 C13 117.6(4) . . ?
C17 N4 Ru 126.0(3) . . ?
C13 N4 Ru 116.2(3) . . ?
N2 C1 N1 116.8(5) . . ?
N2 C1 C1 127.8(3) . 6_757 ?
N1 C1 C1 115.3(3) . 6_757 ?
N2 C2 C3 131.0(7) . . ?
N2 C2 C7 110.5(5) . . ?
C3 C2 C7 118.5(7) . . ?
C4 C3 C2 118.9(8) . . ?
C3 C4 C5 121.6(6) . . ?
C4 C5 C6 121.8(8) . . ?
C7 C6 C5 117.1(7) . . ?
C6 C7 N1 132.2(6) . . ?
C6 C7 C2 122.1(5) . . ?
N1 C7 C2 105.7(5) . . ?
N3 C8 C9 123.8(4) . . ?
C8 C9 C10 119.9(4) . . ?
C11 C10 C9 116.0(4) . . ?
C11 C10 C18 121.2(4) . . ?
C9 C10 C18 122.7(4) . . ?
C10 C11 C12 122.2(4) . . ?
N3 C12 C11 120.2(4) . . ?
N3 C12 C13 114.6(4) . . ?
C11 C12 C13 125.2(3) . . ?
N4 C13 C14 121.6(4) . . ?
N4 C13 C12 114.3(3) . . ?
C14 C13 C12 124.1(4) . . ?
C13 C14 C15 120.4(4) . . ?
C16 C15 C14 116.9(4) . . ?
C16 C15 C22 122.3(4) . . ?
C14 C15 C22 120.8(4) . . ?
C15 C16 C17 120.7(4) . . ?
N4 C17 C16 122.8(4) . . ?
C10 C18 C21 109.3(5) . . ?
C10 C18 C19 108.5(5) . . ?
C21 C18 C19 110.2(4) . . ?
C10 C18 C20 111.8(4) . . ?
C21 C18 C20 107.9(6) . . ?
C19 C18 C20 109.2(5) . . ?
C23 C22 C25 111.2(6) . . ?
C23 C22 C15 108.8(5) . . ?
C25 C22 C15 108.9(4) . . ?
C23 C22 C24 110.0(6) . . ?
C25 C22 C24 106.5(6) . . ?
C15 C22 C24 111.4(4) . . ?
O2 C27 C28 121.9(23) . . ?
O2 C27 C26 119.5(20) . . ?
C28 C27 C26 118.6(26) . . ?
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
Ru N4 2.056(4) . ?
Ru N4 2.056(4) 6_757 ?
Ru N3 2.055(4) 6_757 ?
Ru N3 2.055(4) . ?
Ru N1 2.099(4) . ?
Ru N1 2.099(4) 6_757 ?
N1 C1 1.356(7) . ?
N1 C7 1.404(7) . ?
N2 C1 1.336(7) . ?
N2 C2 1.372(9) . ?
N3 C8 1.334(7) . ?
N3 C12 1.381(5) . ?
N4 C17 1.345(7) . ?
N4 C13 1.372(6) . ?
C1 C1 1.454(11) 6_757 ?
C2 C3 1.426(9) . ?
C2 C7 1.432(9) . ?
C3 C4 1.376(13) . ?
C4 C5 1.394(14) . ?
C5 C6 1.405(9) . ?
C6 C7 1.394(9) . ?
C8 C9 1.379(7) . ?
C9 C10 1.411(7) . ?
C10 C11 1.381(7) . ?
C10 C18 1.530(7) . ?
C11 C12 1.397(7) . ?
C12 C13 1.470(6) . ?
C13 C14 1.399(6) . ?
C14 C15 1.402(7) . ?
C15 C16 1.382(7) . ?
C15 C22 1.552(6) . ?
C16 C17 1.393(7) . ?
C18 C21 1.525(9) . ?
C18 C19 1.534(9) . ?
C18 C20 1.546(8) . ?
C22 C23 1.516(10) . ?
C22 C25 1.537(10) . ?
C22 C24 1.545(9) . ?
O2 C27 1.19(2) . ?
C26 C27 1.47(3) . ?
C27 C28 1.47(3) . ?
