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#$Date: 2017-02-14 11:37:10 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/21/4062121.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_4062121
loop_
_publ_author_name
'Pizzotti, Maddalena'
'Ugo, Renato'
'Dragonetti, Claudia'
'Annoni, Elisabetta'
'Demartin, Francesco'
'Mussini, Patrizia'
_publ_section_title
;
 Unexpected Formation of a Weak Metal-Metal Bond: Synthesis,
 Electronic Properties, and Second-Order NLO Responses of Push-Pull Late-Early
 Heteronuclear Bimetallic Complexes with W(CO)₃(1,10-phenanthroline) Acting
 as a Donor Ligand
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4001
_journal_page_last               4011
_journal_paper_doi               10.1021/om030247f
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C18 H8 Cl2 N2 O6 Os W'
_chemical_formula_weight         793.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.580(10)
_cell_angle_beta                 88.500(10)
_cell_angle_gamma                82.000(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3963(7)
_cell_length_b                   11.3377(11)
_cell_length_c                   12.3266(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1017.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.590
_refine_ls_R_factor_obs          0.0305
_refine_ls_wR_factor_obs         0.0747
_cod_database_code               4062121
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Os Os 0.17924(3) 0.21266(2) 0.56868(2) 0.04170(8) Uani 1 d . .
W W 0.35708(3) 0.21416(2) 0.78057(2) 0.03739(8) Uani 1 d . .
Cl1 Cl 0.0347(2) 0.3010(2) 0.72232(14) 0.0564(4) Uani 1 d . .
Cl2 Cl 0.2710(3) 0.4046(2) 0.5026(2) 0.0724(5) Uani 1 d . .
O13 O 0.7327(8) 0.1023(5) 0.8784(5) 0.088(2) Uani 1 d . .
O15 O 0.6419(7) 0.1973(6) 0.5908(4) 0.086(2) Uani 1 d . .
O14 O 0.3216(10) -0.0554(4) 0.8237(5) 0.098(2) Uani 1 d . .
O16 O 0.0340(11) -0.0188(5) 0.6423(5) 0.101(2) Uani 1 d . .
O17 O 0.4246(9) 0.1007(5) 0.3985(5) 0.087(2) Uani 1 d . .
O18 O -0.1254(9) 0.2908(6) 0.4039(5) 0.098(2) Uani 1 d . .
N2 N 0.2527(7) 0.2498(5) 0.9460(4) 0.0494(12) Uani 1 d . .
N1 N 0.3817(6) 0.4065(4) 0.7954(4) 0.0414(11) Uani 1 d . .
C12 C 0.2527(8) 0.3640(6) 0.9735(5) 0.050(2) Uani 1 d . .
C11 C 0.1911(11) 0.1688(8) 1.0220(6) 0.074(2) Uani 1 d . .
H11 H 0.1889(11) 0.0912(8) 1.0050(6) 0.089 Uiso 1 calc R .
C10 C 0.1321(12) 0.1973(11) 1.1230(7) 0.094(3) Uani 1 d . .
H10 H 0.0941(12) 0.1385(11) 1.1738(7) 0.113 Uiso 1 calc R .
C9 C 0.1285(12) 0.3077(12) 1.1493(7) 0.099(4) Uani 1 d . .
H9 H 0.0836(12) 0.3264(12) 1.2173(7) 0.119 Uiso 1 calc R .
C8 C 0.1908(9) 0.3954(9) 1.0766(6) 0.074(3) Uani 1 d . .
C7 C 0.1925(13) 0.5176(12) 1.0939(9) 0.108(5) Uani 1 d . .
H7 H 0.1520(13) 0.5421(12) 1.1609(9) 0.130 Uiso 1 calc R .
C6 C 0.2491(13) 0.5974(9) 1.0192(10) 0.101(4) Uani 1 d . .
H6 H 0.2457(13) 0.6760(9) 1.0351(10) 0.121 Uiso 1 calc R .
C5 C 0.3161(9) 0.5667(6) 0.9134(7) 0.073(3) Uani 1 d . .
C4 C 0.3830(12) 0.6468(6) 0.8316(10) 0.088(3) Uani 1 d . .
H4 H 0.3826(12) 0.7268(6) 0.8418(10) 0.105 Uiso 1 calc R .
C3 C 0.4471(11) 0.6049(7) 0.7388(8) 0.079(3) Uani 1 d . .
H3 H 0.4927(11) 0.6566(7) 0.6843(8) 0.095 Uiso 1 calc R .
C2 C 0.4471(10) 0.4852(6) 0.7220(6) 0.058(2) Uani 1 d . .
H2 H 0.4948(10) 0.4595(6) 0.6567(6) 0.070 Uiso 1 calc R .
C1 C 0.3170(8) 0.4476(5) 0.8924(5) 0.0470(15) Uani 1 d . .
C13 C 0.5937(10) 0.1464(6) 0.8438(5) 0.054(2) Uani 1 d . .
C15 C 0.5214(9) 0.2058(6) 0.6527(6) 0.056(2) Uani 1 d . .
C14 C 0.3296(11) 0.0452(6) 0.8011(6) 0.061(2) Uani 1 d . .
C16 C 0.0937(11) 0.0656(7) 0.6177(6) 0.064(2) Uani 1 d . .
C17 C 0.3315(10) 0.1395(6) 0.4620(5) 0.055(2) Uani 1 d . .
C18 C -0.0174(11) 0.2601(7) 0.4667(6) 0.065(2) Uani 1 d . .
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
Os C16 1.895(7) . ?
Os C17 1.896(7) . ?
Os C18 1.927(8) . ?
Os Cl1 2.399(2) . ?
Os Cl2 2.418(2) . ?
Os W 2.9578(4) . ?
W C14 1.942(6) . ?
W C13 1.956(7) . ?
W C15 1.967(7) . ?
W N2 2.220(5) . ?
W N1 2.242(4) . ?
W Cl1 2.539(2) . ?
O13 C13 1.149(8) . ?
O15 C15 1.159(8) . ?
O14 C14 1.153(8) . ?
O16 C16 1.118(9) . ?
O17 C17 1.115(8) . ?
O18 C18 1.119(9) . ?
N2 C11 1.353(8) . ?
N2 C12 1.376(8) . ?
N1 C2 1.329(8) . ?
N1 C1 1.382(8) . ?
C12 C8 1.406(9) . ?
C12 C1 1.418(9) . ?
C11 C10 1.366(12) . ?
C10 C9 1.325(15) . ?
C9 C8 1.382(14) . ?
C8 C7 1.427(14) . ?
C7 C6 1.319(15) . ?
C6 C5 1.444(14) . ?
C5 C1 1.401(8) . ?
C5 C4 1.408(13) . ?
C4 C3 1.338(13) . ?
C3 C2 1.395(10) . ?
