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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061450.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_4061450
loop_
_publ_author_name
'Ren, Tong'
_publ_section_title
;
Iterative Synthesis of Oligoynes Capped by A Ru2-terminus
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050171i
_journal_year                    2005
_chemical_formula_sum            'C50 H39 N8 O Ru2'
_chemical_formula_weight         970.03
_chemical_name_common            Ru2(ap)4(C6H)
_space_group_IT_number           104
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2n'
_symmetry_space_group_name_H-M   'P 4 n c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3951(5)
_cell_length_b                   10.3951(5)
_cell_length_c                   20.1372(13)
_cell_measurement_temperature    300(2)
_cell_volume                     2176.0(2)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.481
_cod_database_code               4061450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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_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 0.5000 0.5000 0.03421(2) 0.03111(19) Uani 1 4 d S . .
Ru2 Ru 0.5000 0.5000 0.149810(19) 0.02924(18) Uani 1 4 d S . .
N1 N 0.3142(3) 0.5765(3) 0.03809(19) 0.0363(7) Uani 1 1 d . . .
N2 N 0.3499(3) 0.6257(3) 0.14864(18) 0.0351(7) Uani 1 1 d . . .
C1 C 0.5000 0.5000 -0.0692(4) 0.0411(17) Uani 1 4 d S . .
C2 C 0.5000 0.5000 -0.1291(4) 0.0400(16) Uani 1 4 d S . .
C3 C 0.5000 0.5000 -0.1981(5) 0.0426(18) Uani 1 4 d S . .
C4 C 0.5000 0.5000 -0.2601(5) 0.052(2) Uani 1 4 d S . .
C5 C 0.5000 0.5000 -0.3235(4) 0.047(2) Uani 1 4 d S . .
C6 C 0.5000 0.5000 -0.3831(5) 0.058(3) Uani 1 4 d SD . .
H6 H 0.5000 0.5000 -0.4326(12) 0.070 Uiso 1 4 d SD . .
C7 C 0.3326(4) 0.7127(4) 0.20287(19) 0.0372(9) Uani 1 1 d . . .
C8 C 0.3541(5) 0.8435(5) 0.1947(3) 0.0511(12) Uani 1 1 d . . .
H8B H 0.3750 0.8753 0.1529 0.061 Uiso 1 1 calc R . .
C9 C 0.3450(6) 0.9271(6) 0.2476(3) 0.0677(16) Uani 1 1 d . . .
H9B H 0.3583 1.0148 0.2416 0.081 Uiso 1 1 calc R . .
C10 C 0.3161(6) 0.8789(7) 0.3096(3) 0.0736(19) Uani 1 1 d . . .
H10B H 0.3108 0.9346 0.3457 0.088 Uiso 1 1 calc R . .
C11 C 0.2952(6) 0.7513(7) 0.3186(3) 0.0721(19) Uani 1 1 d . . .
H11B H 0.2765 0.7205 0.3609 0.087 Uiso 1 1 calc R . .
C12 C 0.3013(5) 0.6653(5) 0.2653(2) 0.0558(13) Uani 1 1 d . . .
H12A H 0.2847 0.5782 0.2714 0.067 Uiso 1 1 calc R . .
C13 C 0.2724(3) 0.6361(3) 0.0953(3) 0.0352(7) Uani 1 1 d . . .
C14 C 0.1519(4) 0.6998(4) 0.0952(4) 0.0485(9) Uani 1 1 d . . .
H14A H 0.1253 0.7451 0.1326 0.058 Uiso 1 1 calc R . .
C15 C 0.0746(5) 0.6950(5) 0.0404(3) 0.0552(12) Uani 1 1 d . . .
H15A H -0.0049 0.7361 0.0408 0.066 Uiso 1 1 calc R . .
C16 C 0.1143(5) 0.6291(6) -0.0156(3) 0.0533(13) Uani 1 1 d . . .
H16A H 0.0612 0.6229 -0.0526 0.064 Uiso 1 1 calc R . .
C17 C 0.2325(5) 0.5735(5) -0.0152(2) 0.0468(10) Uani 1 1 d . . .
H17A H 0.2595 0.5309 -0.0533 0.056 Uiso 1 1 calc R . .
O O 0.5000 0.5000 0.4267(14) 0.257(12) Uani 1 4 d S . .
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 2.082(8) . ?
Ru1 N1 2.090(4) 4_565 ?
Ru1 N1 2.090(4) 3_655 ?
Ru1 N1 2.090(4) . ?
Ru1 N1 2.090(4) 2_665 ?
Ru1 Ru2 2.3279(6) . ?
Ru2 N2 2.035(3) 4_565 ?
Ru2 N2 2.035(3) 3_655 ?
Ru2 N2 2.035(3) . ?
Ru2 N2 2.035(3) 2_665 ?
N1 C17 1.369(5) . ?
N1 C13 1.379(6) . ?
N2 C13 1.347(6) . ?
N2 C7 1.429(5) . ?
C1 C2 1.207(11) . ?
C2 C3 1.389(11) . ?
C3 C4 1.249(14) . ?
C4 C5 1.277(15) . ?
C5 C6 1.200(12) . ?
C7 C8 1.387(7) . ?
C7 C12 1.388(6) . ?
C8 C9 1.378(7) . ?
C9 C10 1.378(9) . ?
C10 C11 1.356(10) . ?
C11 C12 1.400(7) . ?
C13 C14 1.417(5) . ?
C14 C15 1.366(7) . ?
C15 C16 1.382(7) . ?
C16 C17 1.358(7) . ?
