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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/4/06/21/4062120.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_4062120
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            'C17 H8 Cl Ir N2 O5 W'
_chemical_formula_weight         731.75
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.337(4)
_cell_length_b                   17.050(9)
_cell_length_c                   6.905(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2041.1(26)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.381
_refine_ls_R_factor_obs          0.0488
_refine_ls_wR_factor_obs         0.1203
_cod_database_code               4062120
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ir Ir 0.70748(6) 0.60895(6) 0.67672(14) 0.0461(3) Uani 1 d . .
W W 0.57957(6) 0.68698(6) 0.55070(13) 0.0414(3) Uani 1 d . .
Cl1 Cl 0.5832(4) 0.5618(4) 0.7574(10) 0.060(2) Uani 1 d . .
O13 O 0.5852(14) 0.8363(13) 0.2871(38) 0.089(8) Uani 1 d . .
O14 O 0.6885(12) 0.7982(13) 0.7864(30) 0.068(6) Uani 1 d . .
O15 O 0.6800(12) 0.6374(15) 0.1979(25) 0.082(7) Uani 1 d . .
O16 O 0.8508(13) 0.6693(14) 0.5236(38) 0.084(7) Uani 1 d . .
O17 O 0.7933(14) 0.5013(14) 0.9399(34) 0.089(8) Uani 1 d . .
N1 N 0.4722(11) 0.6391(12) 0.4235(33) 0.045(5) Uani 1 d . .
N2 N 0.4850(11) 0.7190(13) 0.7466(29) 0.046(5) Uani 1 d . .
C1 C 0.4079(13) 0.6459(15) 0.5357(36) 0.042(6) Uani 1 d . .
C2 C 0.4692(17) 0.6013(18) 0.2599(36) 0.055(7) Uani 1 d . .
H2 H 0.5124(17) 0.5994(18) 0.1803(36) 0.066 Uiso 1 calc R .
C3 C 0.3970(25) 0.5610(21) 0.1997(41) 0.089(12) Uani 1 d . .
H3 H 0.3962(25) 0.5305(21) 0.0881(41) 0.107 Uiso 1 calc R .
C4 C 0.3358(19) 0.5685(16) 0.3025(40) 0.061(8) Uani 1 d . .
H4 H 0.2908(19) 0.5432(16) 0.2642(40) 0.073 Uiso 1 calc R .
C5 C 0.3353(15) 0.6161(13) 0.4787(37) 0.045(6) Uani 1 d . .
C6 C 0.2675(15) 0.6272(16) 0.6079(38) 0.051(7) Uani 1 d . .
H6 H 0.2204(15) 0.6040(16) 0.5780(38) 0.062 Uiso 1 calc R .
C7 C 0.2748(16) 0.6700(18) 0.7635(40) 0.061(8) Uani 1 d . .
H7 H 0.2325(16) 0.6775(18) 0.8441(40) 0.073 Uiso 1 calc R .
C8 C 0.3470(13) 0.7054(13) 0.8119(33) 0.039(5) Uani 1 d . .
C9 C 0.3533(16) 0.7515(17) 0.9871(44) 0.057(7) Uani 1 d . .
H9 H 0.3121(16) 0.7581(17) 1.0719(44) 0.068 Uiso 1 calc R .
C10 C 0.4223(21) 0.7840(21) 1.0190(39) 0.077(10) Uani 1 d . .
H10 H 0.4273(21) 0.8204(21) 1.1184(39) 0.093 Uiso 1 calc R .
C11 C 0.4920(16) 0.7639(18) 0.9004(44) 0.061(8) Uani 1 d . .
H11 H 0.5402(16) 0.7832(18) 0.9355(44) 0.073 Uiso 1 calc R .
C12 C 0.4146(14) 0.6884(16) 0.7045(30) 0.046(6) Uani 1 d . .
C13 C 0.5793(16) 0.7837(18) 0.3923(49) 0.063(8) Uani 1 d . .
C14 C 0.6531(13) 0.7525(17) 0.6987(32) 0.064(10) Uani 1 d . .
C15 C 0.6454(15) 0.6515(15) 0.3346(40) 0.050(6) Uani 1 d . .
C16 C 0.7936(21) 0.6491(16) 0.5879(46) 0.063(8) Uani 1 d . .
C17 C 0.7614(18) 0.5403(16) 0.8406(58) 0.069(9) 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
Ir C16 1.75(4) . ?
Ir C17 1.88(4) . ?
Ir Cl1 2.366(7) . ?
Ir C14 2.63(3) . ?
Ir W 2.729(2) . ?
W C15 1.97(3) . ?
W C14 1.98(2) . ?
W C13 1.98(3) . ?
W N2 2.20(2) . ?
W N1 2.21(2) . ?
W Cl1 2.568(7) . ?
O13 C13 1.16(4) . ?
O14 C14 1.16(3) . ?
O15 C15 1.14(3) . ?
O16 C16 1.14(4) . ?
O17 C17 1.10(4) . ?
N1 C2 1.30(3) . ?
N1 C1 1.36(3) . ?
N2 C11 1.31(3) . ?
N2 C12 1.36(3) . ?
C1 C12 1.38(3) . ?
C1 C5 1.41(3) . ?
C2 C3 1.49(5) . ?
C3 C4 1.28(4) . ?
C4 C5 1.46(4) . ?
C5 C6 1.49(4) . ?
C6 C7 1.30(4) . ?
C7 C8 1.43(4) . ?
C8 C12 1.42(3) . ?
C8 C9 1.45(4) . ?
C9 C10 1.34(4) . ?
C10 C11 1.50(4) . ?
