#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:35:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180111 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/09/7100943.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_7100943
loop_
_publ_author_name
'Mike Ward'
'Harry Adams'
'Stephen Faulkner'
'Juan-Manuel Herrera'
'Simon J. A. Pope'
_publ_section_title
;
Polynuclear cyanoruthenate chromophores based on
hexaaza-triphenylene containing up to twelve cyanides: photophysical and
structural properties
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b601876a
_journal_year                    2006
_chemical_formula_sum            'C24 H52 N18 Nd2 O23 Ru3'
_chemical_formula_weight         1552.53
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.834(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7731(7)
_cell_length_b                   25.689(2)
_cell_length_c                   11.0330(9)
_cell_measurement_temperature    423(2)
_cell_volume                     2433.7(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.119
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/m'
_cod_database_code               7100943
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Nd1 Nd 1.30369(6) 0.41024(2) 0.31327(5) 0.01780(13) Uani 1 1 d . . .
Ru2 Ru 0.49526(12) 0.2500 1.02928(9) 0.0147(2) Uani 1 2 d S . .
Ru3 Ru 0.88429(9) 0.38593(3) 0.63540(6) 0.01596(17) Uani 1 1 d . A .
C11 C 0.7492(10) 0.3048(3) 0.7649(8) 0.0159(19) Uani 1 1 d . . .
C13 C 0.6776(12) 0.3813(4) 0.8391(8) 0.024(2) Uani 1 1 d . A .
H13 H 0.6772 0.4175 0.8409 0.029 Uiso 1 1 calc R . .
C14 C 0.5987(11) 0.3542(4) 0.9183(8) 0.022(2) Uani 1 1 d . . .
H14 H 0.5469 0.3731 0.9695 0.026 Uiso 1 1 calc R . .
C16 C 0.6717(10) 0.2775(3) 0.8427(7) 0.0145(18) Uani 1 1 d . . .
C21 C 0.8296(10) 0.2772(3) 0.6849(8) 0.0168(19) Uani 1 1 d . . .
C23 C 0.9759(10) 0.2778(3) 0.5362(8) 0.018(2) Uani 1 1 d . . .
H23 H 1.0272 0.2955 0.4827 0.021 Uiso 1 1 calc R . .
C31 C 0.6920(18) 0.2500 1.1637(14) 0.027(3) Uani 1 2 d S . .
C33 C 0.4138(10) 0.3063(4) 1.1195(8) 0.018(2) Uani 1 1 d . . .
C35 C 0.2998(16) 0.2500 0.8952(12) 0.021(3) Uani 1 2 d S . .
C41 C 1.0792(12) 0.3910(4) 0.7722(8) 0.021(2) Uani 1 1 d . . .
C43 C 1.0140(10) 0.4025(3) 0.5135(8) 0.0156(19) Uani 1 1 d . . .
C45 C 0.8467(11) 0.4594(4) 0.6727(8) 0.022(2) Uani 1 1 d . . .
C47 C 0.6967(11) 0.3885(4) 0.4979(8) 0.021(2) Uani 1 1 d . . .
N12 N 0.7524(9) 0.3577(3) 0.7618(7) 0.0183(17) Uani 1 1 d . . .
N15 N 0.5961(8) 0.3025(3) 0.9222(6) 0.0163(16) Uani 1 1 d . . .
N22 N 0.9048(8) 0.3050(3) 0.6104(6) 0.0162(16) Uani 1 1 d . . .
N32 N 0.8012(14) 0.2500 1.2426(11) 0.030(3) Uani 1 2 d S . .
N34 N 0.3738(9) 0.3417(3) 1.1714(7) 0.0222(18) Uani 1 1 d . . .
N36 N 0.1927(13) 0.2500 0.8125(10) 0.023(3) Uani 1 2 d S . .
N42 N 1.1912(11) 0.3981(4) 0.8472(8) 0.036(2) Uani 1 1 d . . .
N44 N 1.0920(9) 0.4092(3) 0.4416(7) 0.0224(18) Uani 1 1 d . A .
N46 N 0.8241(11) 0.5013(3) 0.7012(8) 0.035(2) Uani 1 1 d . . .
N48 N 0.5886(10) 0.3912(3) 0.4159(8) 0.029(2) Uani 1 1 d . . .
O51 O 1.4850(10) 0.4678(4) 0.2301(9) 0.067(3) Uani 1 1 d . A .
H51A H 1.5837 0.4641 0.2541 0.080 Uiso 1 1 d R . .
H51B H 1.4785 0.4950 0.1846 0.080 Uiso 1 1 d R . .
O52 O 1.280(6) 0.4436(12) 0.088(3) 0.077(5) Uiso 0.39(4) 1 d PU A .
O52' O 1.195(4) 0.4413(8) 0.0856(18) 0.077(5) Uiso 0.61(4) 1 d PU A .
O53 O 1.3904(9) 0.4527(4) 0.5228(7) 0.063(3) Uani 1 1 d . A .
H53A H 1.3186 0.4664 0.5538 0.075 Uiso 1 1 d R . .
H53B H 1.4736 0.4699 0.5558 0.075 Uiso 1 1 d R . .
O54 O 1.3182(8) 0.3241(3) 0.4199(6) 0.0263(16) Uani 1 1 d . A .
H54A H 1.2911 0.3252 0.4898 0.032 Uiso 1 1 d R . .
H54B H 1.4011 0.3065 0.4334 0.032 Uiso 1 1 d R . .
O55 O 1.0632(16) 0.3607(7) 0.2132(13) 0.032(3) Uani 0.558(16) 1 d PU A 1
O55' O 1.063(2) 0.3921(8) 0.1676(17) 0.033(4) Uani 0.442(16) 1 d PU A 2
O1W O 0.2020(9) 0.5063(3) 0.6633(7) 0.041(2) Uani 1 1 d . . .
O2W O 0.3400(9) 0.3271(3) 0.6686(6) 0.0357(18) Uani 1 1 d . . .
O3W O 0.7669(9) 0.3723(3) 0.2128(7) 0.045(2) Uani 1 1 d . . .
O4W O 0.0174(11) 0.3076(4) 0.0071(9) 0.074(3) Uani 1 1 d . . .
O5W O 0.5688(12) 0.2500 0.4322(9) 0.031(2) Uani 1 2 d S . .
O7W O 1.1249(11) 0.2500 1.2715(8) 0.031(2) Uani 1 2 d S . .
O6W O 0.4322(17) 0.4705(6) 0.9599(13) 0.039(4) Uani 0.50 1 d P . .
O8W O 0.786(3) 0.4535(6) 0.0515(14) 0.068(6) Uani 0.50 1 d P . .
O9W O 0.992(3) 0.4780(7) 0.982(2) 0.084(7) Uani 0.50 1 d P . .
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
Nd1 O55' 2.425(17) . ?
Nd1 O51 2.482(8) . ?
Nd1 O54 2.496(6) . ?
Nd1 N34 2.515(8) 1_654 ?
Nd1 O55 2.518(14) . ?
Nd1 N46 2.525(9) 3_766 ?
Nd1 O53 2.528(7) . ?
Nd1 N44 2.555(7) . ?
Nd1 N48 2.571(9) 1_655 ?
Nd1 O52 2.59(3) . ?
Nd1 O52' 2.62(2) . ?
Ru2 C33 1.970(9) 4_565 ?
Ru2 C33 1.970(9) . ?
Ru2 C35 2.022(15) . ?
Ru2 C31 2.032(17) . ?
Ru2 N15 2.104(7) 4_565 ?
Ru2 N15 2.104(7) . ?
Ru3 C45 1.975(10) . ?
Ru3 C43 1.978(9) . ?
Ru3 C47 1.998(10) . ?
Ru3 C41 2.040(10) . ?
Ru3 N22 2.111(8) . ?
Ru3 N12 2.115(7) . ?
C11 N12 1.360(11) . ?
C11 C16 1.388(11) . ?
C11 C21 1.427(11) . ?
C13 N12 1.324(11) . ?
C13 C14 1.404(12) . ?
C13 H13 0.9300 . ?
C14 N15 1.329(12) . ?
C14 H14 0.9300 . ?
C16 N15 1.365(10) . ?
C16 C16 1.415(17) 4_565 ?
C21 N22 1.358(10) . ?
C21 C21 1.396(17) 4_565 ?
C23 N22 1.324(11) . ?
C23 C23 1.430(18) 4_565 ?
C23 H23 0.9300 . ?
C31 N32 1.155(18) . ?
C33 N34 1.166(11) . ?
C35 N36 1.168(17) . ?
C41 N42 1.161(12) . ?
C43 N44 1.163(11) . ?
C45 N46 1.149(12) . ?
C47 N48 1.171(12) . ?
N34 Nd1 2.515(8) 1_456 ?
N46 Nd1 2.525(9) 3_766 ?
N48 Nd1 2.571(9) 1_455 ?
O51 H51A 0.8573 . ?
O51 H51B 0.8559 . ?
O52 O52' 0.74(3) . ?
O53 H53A 0.8519 . ?
O53 H53B 0.8660 . ?
O54 H54A 0.8533 . ?
O54 H54B 0.8436 . ?
O9W O9W 1.20(4) 3_767 ?
