#------------------------------------------------------------------------------
#$Date: 2018-08-16 18:35:57 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/08/4060877.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_4060877
loop_
_publ_author_name
'Dubs, Christian'
'Yamamoto, Toshiki'
'Inagaki, Akiko'
'Akita, Munetaka'
_publ_section_title
;
 Synthesis of a Library of Iridium-Containing Dinuclear Complexes with
 Bridging PNNN and PNNP Ligands (BL), [LM(μ-BL)M'L']BF4.
 2. Preparation, Basic Coordination Properties, and Reactivity of the
 Carbonyl Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1359
_journal_page_last               1367
_journal_paper_doi               10.1021/om050897e
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C28 H26 N3 O2 P Rh2 Si '
_chemical_formula_sum            'C28 H26 N3 O2 P Rh2 Si'
_chemical_formula_weight         701.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.72(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.491(8)
_cell_length_b                   11.856(3)
_cell_length_c                   17.317(10)
_cell_measurement_temperature    213
_cell_volume                     2701(2)
_diffrn_ambient_temperature      213
_exptl_crystal_density_diffrn    1.724
_cod_duplicate_entry             4074806
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H26 N3 O2 P Rh2 Si '
_cod_database_code               4060877
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh(1) Rh 0.84782(8) 0.08584(9) 0.27450(7) 0.0377(3) Uani 1.00 d . . .
Rh(2) Rh 0.59149(8) 0.10403(9) 0.12086(7) 0.0397(3) Uani 1.00 d . . .
P(1) P 0.9995(3) 0.1626(3) 0.2755(2) 0.0395(9) Uani 1.00 d . . .
Si(1) Si 0.6675(3) -0.1101(4) 0.3564(3) 0.047(1) Uani 1.00 d . . .
O(01) O 0.9412(8) -0.0429(9) 0.4193(6) 0.061(3) Uani 1.00 d . . .
O(02) O 0.3920(8) -0.0037(9) 0.1224(7) 0.062(3) Uani 1.00 d . . .
N(1) N 0.8123(8) 0.1747(9) 0.1682(7) 0.039(3) Uani 1.00 d . . .
N(2) N 0.7213(8) 0.1686(9) 0.1143(7) 0.038(3) Uani 1.00 d . . .
N(3) N 0.5580(9) 0.186(1) 0.0088(7) 0.045(3) Uani 1.00 d . . .
C(1) C 0.659(1) 0.036(1) 0.226(1) 0.050(4) Uani 1.00 d . . .
C(01) C 0.901(1) 0.008(1) 0.3654(9) 0.048(4) Uani 1.00 d . . .
C(2) C 0.7020(10) -0.006(1) 0.2888(9) 0.039(3) Uani 1.00 d . . .
C(02) C 0.471(1) 0.041(1) 0.1213(9) 0.045(4) Uani 1.00 d . . .
C(3) C 0.723(1) -0.247(1) 0.337(1) 0.060(4) Uani 1.00 d . . .
C(4) C 0.715(1) -0.074(1) 0.4645(9) 0.066(5) Uani 1.00 d . . .
C(5) C 0.527(1) -0.115(1) 0.335(1) 0.066(5) Uani 1.00 d . . .
C(11) C 0.878(1) 0.235(1) 0.134(1) 0.049(4) Uani 1.00 d . . .
C(12) C 0.829(1) 0.273(1) 0.0605(8) 0.042(4) Uani 1.00 d . . .
C(13) C 0.732(1) 0.229(1) 0.0497(9) 0.043(4) Uani 1.00 d . . .
C(14) C 0.9807(10) 0.258(1) 0.1874(9) 0.042(4) Uani 1.00 d . . .
C(21) C 0.639(1) 0.237(1) -0.0115(9) 0.045(4) Uani 1.00 d . . .
C(22) C 0.630(1) 0.286(1) -0.086(1) 0.052(4) Uani 1.00 d . . .
C(23) C 0.537(1) 0.290(1) -0.1363(9) 0.053(4) Uani 1.00 d . . .
C(24) C 0.454(1) 0.244(1) -0.1155(9) 0.052(4) Uani 1.00 d . . .
C(25) C 0.467(1) 0.193(1) -0.044(1) 0.051(4) Uani 1.00 d . . .
C(31) C 1.0980(9) 0.067(1) 0.2629(8) 0.038(3) Uani 1.00 d . . .
C(32) C 1.090(1) 0.006(1) 0.1928(9) 0.049(4) Uani 1.00 d . . .
C(33) C 1.166(1) -0.063(1) 0.181(1) 0.052(4) Uani 1.00 d . . .
C(34) C 1.250(1) -0.085(1) 0.243(1) 0.058(4) Uani 1.00 d . . .
C(35) C 1.257(1) -0.035(2) 0.316(1) 0.065(5) Uani 1.00 d . . .
C(36) C 1.181(1) 0.044(1) 0.3245(10) 0.054(4) Uani 1.00 d . . .
C(41) C 1.0623(10) 0.256(1) 0.3563(9) 0.046(4) Uani 1.00 d . . .
C(42) C 1.144(1) 0.319(1) 0.3509(9) 0.050(4) Uani 1.00 d . . .
C(43) C 1.186(1) 0.396(1) 0.4070(10) 0.049(4) Uani 1.00 d . . .
C(44) C 1.147(1) 0.404(1) 0.4760(9) 0.055(4) Uani 1.00 d . . .
C(45) C 1.067(1) 0.339(2) 0.4847(10) 0.063(5) Uani 1.00 d . . .
C(46) C 1.021(1) 0.264(1) 0.4251(10) 0.047(4) Uani 1.00 d . . .
H(1) H 0.7065 -0.3028 0.3734 0.0598 Uiso 1.00 calc . . .
H(2) H 0.7947 -0.2404 0.3452 0.0598 Uiso 1.00 calc . . .
H(3) H 0.6941 -0.2704 0.2840 0.0598 Uiso 1.00 calc . . .
H(4) H 0.7091 -0.1386 0.4962 0.0657 Uiso 1.00 calc . . .
H(5) H 0.6757 -0.0129 0.4783 0.0657 Uiso 1.00 calc . . .
H(6) H 0.7853 -0.0515 0.4734 0.0657 Uiso 1.00 calc . . .
H(7) H 0.5025 -0.0492 0.3584 0.0661 Uiso 1.00 calc . . .
H(8) H 0.5058 -0.1814 0.3587 0.0661 Uiso 1.00 calc . . .
H(9) H 0.5008 -0.1150 0.2796 0.0661 Uiso 1.00 calc . . .
H(10) H 0.8568 0.3214 0.0249 0.0499 Uiso 1.00 calc . . .
H(11) H 0.9849 0.3350 0.2049 0.0502 Uiso 1.00 calc . . .
H(12) H 1.0338 0.2451 0.1599 0.0502 Uiso 1.00 calc . . .
H(13) H 0.6884 0.3175 -0.1015 0.0621 Uiso 1.00 calc . . .
H(14) H 0.5324 0.3274 -0.1874 0.0629 Uiso 1.00 calc . . .
H(15) H 0.3880 0.2464 -0.1522 0.0658 Uiso 1.00 calc . . .
H(16) H 0.4064 0.1598 -0.0287 0.0593 Uiso 1.00 calc . . .
H(17) H 1.0294 0.0167 0.1512 0.0571 Uiso 1.00 calc . . .
H(18) H 1.1618 -0.0989 0.1284 0.0634 Uiso 1.00 calc . . .
H(19) H 1.3015 -0.1396 0.2356 0.0685 Uiso 1.00 calc . . .
H(20) H 1.3138 -0.0507 0.3603 0.0789 Uiso 1.00 calc . . .
H(21) H 1.1877 0.0847 0.3746 0.0659 Uiso 1.00 calc . . .
H(22) H 1.1748 0.3054 0.3049 0.0619 Uiso 1.00 calc . . .
H(23) H 1.2390 0.4456 0.3983 0.0601 Uiso 1.00 calc . . .
H(24) H 1.1776 0.4571 0.5179 0.0668 Uiso 1.00 calc . . .
H(25) H 1.0433 0.3386 0.5342 0.0712 Uiso 1.00 calc . . .
H(26) H 0.9636 0.2188 0.4300 0.0559 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh(1) P(1) 2.236(4) . . yes
Rh(1) N(1) 2.08(1) . . yes
Rh(1) C(01) 1.83(1) . . yes
Rh(1) C(2) 2.31(1) . . yes
Rh(2) N(2) 1.94(1) . . yes
Rh(2) N(3) 2.13(1) . . yes
Rh(2) C(1) 2.01(2) . . yes
Rh(2) C(02) 1.79(2) . . yes
P(1) C(14) 1.87(1) . . yes
P(1) C(31) 1.80(1) . . yes
P(1) C(41) 1.84(1) . . yes
Si(1) C(2) 1.83(2) . . yes
Si(1) C(3) 1.85(2) . . yes
Si(1) C(4) 1.89(2) . . yes
Si(1) C(5) 1.85(2) . . yes
O(01) C(01) 1.14(2) . . yes
O(02) C(02) 1.20(2) . . yes
N(1) N(2) 1.37(1) . . yes
N(1) C(11) 1.37(2) . . yes
N(2) C(13) 1.37(2) . . yes
N(3) C(21) 1.36(2) . . yes
N(3) C(25) 1.37(2) . . yes
C(1) C(2) 1.22(2) . . yes
C(11) C(12) 1.37(2) . . yes
C(11) C(14) 1.51(2) . . yes
C(12) C(13) 1.38(2) . . yes
C(13) C(21) 1.45(2) . . yes
C(21) C(22) 1.40(2) . . yes
C(22) C(23) 1.36(2) . . yes
C(23) C(24) 1.37(2) . . yes
C(24) C(25) 1.35(2) . . yes
C(31) C(32) 1.39(2) . . yes
C(31) C(36) 1.39(2) . . yes
C(32) C(33) 1.36(2) . . yes
C(33) C(34) 1.40(2) . . yes
C(34) C(35) 1.38(3) . . yes
C(35) C(36) 1.41(2) . . yes
C(41) C(42) 1.35(2) . . yes
C(41) C(46) 1.42(2) . . yes
C(42) C(43) 1.36(2) . . yes
C(43) C(44) 1.41(2) . . yes
C(44) C(45) 1.37(2) . . yes
C(45) C(46) 1.39(2) . . yes
