#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000846.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000846
loop_
_publ_author_name
'Uekusa, H.'
'Ohba, S.'
'Simonsen, K. P.'
'Kojima, M.'
'Fujita, J.'
_publ_section_title
;
 Structure of
 <i>trans</i>(Cl,Cl),<i>trans</i>(P,P)-dichlorobis{[2-(dimethylphosphino)ethyl]amine-<i>N</i>,<i>P</i>}iridium(III)
 hexafluorophosphate, [IrCl~2~(edmp)~2~].PF~6~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1111
_journal_page_last               1112
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C8 H24 Cl2 Ir1 N2 P2,F6 P1'
_chemical_formula_sum            'C8 H24 Cl2 F6 Ir N2 P3'
_[local]_cod_chemical_formula_sum_orig 'C8 H24 Cl2 F6 Ir1 N2 P3'
_chemical_formula_weight         618.3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.659(8)
_cell_length_b                   32.794(10)
_cell_length_c                   10.042(5)
_cell_volume                     7791(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    7.44
_exptl_crystal_density_diffrn    2.13
_exptl_crystal_density_meas      2.11
_exptl_crystal_F_000             4736
_[local]_cod_data_source_file    as0553.cif
_[local]_cod_data_source_block   as0553a
_[local]_cod_cif_authors_sg_H-M  'F dd2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ir .07259(2) .085200(10) 0
Cl(1) -.01850(10) .05650(10) -.0190(4)
Cl(2) .16300(10) .11470(10) .0202(5)
P(1) .0949(2) .06220(10) -.2126(3)
P(2) .04800(10) .10800(10) .2115(4)
N(1) .1028(5) .0278(3) .0558(12)
N(2) .0402(5) .1418(3) -.0610(12)
C(1) .1168(7) .0102(4) -.1816(16)
C(2) .1537(9) .0862(5) -.2971(19)
C(3) 0.0396(8) .0574(7) -.3368(17)
C(4) .0104(7) .1563(4) .1664(19)
C(5) -.0007(7) .0774(6) .3115(18)
C(6) .1048(7) .1207(5) .3264(16)
C(7) .1422(6) .0091(4) -.0408(17)
C(8) .0391(7) .1725(4) .0502(19)
P(3) .1659(2) -.02480(10) .3895(5)
F(1) .2141(8) -.0162(9) .300(2)
F(2) .1306(6) -.0405(4) .2704(18)
F(3) .1187(9) -.0305(9) .482(2)
F(4) .2012(8) -.0110(6) .512(2)
F(5) .1462(11) .0177(5) .372(3)
F(6) .1858(12) -.0681(6) .412(2)
H(C11) .085(5) -.009(4) -.193(14)
H(C12) .147(6) .005(4) -.24(2)
H(C21) .159(8) .117(6) -.32(2)
H(C22) .164(6) .068(5) -.390(18)
H(C23) .193(6) .083(4) -.24(2)
H(C31) .023(6) .086(4) -.367(17)
H(C32) .057(6) .041(4) -.421(16)
H(C33) .007(6) .037(4) -.310(16)
H(C41) -.032(6) .147(4) .129(16)
H(C42) .002(6) .175(4) .24(2)
H(C51) -.015(6) .093(4) .398(17)
H(C52) -.034(6) .072(4) .25(2)
H(C53) .018(5) .054(4) .354(15)
H(C61) .129(6) .101(4) .339(17)
H(C62) .088(6) .134(4) .410(16)
H(C63) .133(5) .141(3) .279(17)
H(C71) .180(6) .026(4) -.049(17)
H(C72) .149(5) -.016(3) -.032(13)
H(C81) .079(5) .179(4) .072(16)
H(C82) .023(6) .191(4) .01(2)
H(N11) .073(6) .003(4) .076(16)
H(N12) .123(6) .032(4) .131(19)
H(N21) -.004(6) .127(4) -.109(16)
H(N22) .075(7) .155(5) -.14(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ir Cl(1) 2.359(3)
Ir Cl(2) 2.356(3)
Ir P(1) 2.325(3)
Ir P(2) 2.326(4)
Ir N(1) 2.090(10)
Ir N(2) 2.099(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl(1) Ir Cl(2) 179.20(10)
Cl(1) Ir P(1) 90.20(10)
Cl(1) Ir P(2) 88.50(10)
Cl(1) Ir N(1) 88.6(3)
Cl(1) Ir N(2) 89.8(3)
Cl(2) Ir P(1) 90.40(10)
Cl(2) Ir P(2) 90.90(10)
Cl(2) Ir N(1) 92.1(3)
Cl(2) Ir N(2) 89.6(3)
P(1) Ir P(2) 178.60(10)
P(1) Ir N(1) 82.9(3)
P(1) Ir N(2) 95.8(3)
P(2) Ir N(1) 97.5(3)
P(2) Ir N(2) 83.7(3)
N(1) Ir N(2) 177.9(4)
Ir P(1) C(1) 102.3(4)
Ir P(1) C(2) 117.6(7)
Ir P(1) C(3) 119.7(6)
Ir P(2) C(4) 99.8(5)
Ir P(2) C(5) 118.9(6)
Ir P(2) C(6) 117.9(5)
Ir N(1) C(7) 114.4(9)
Ir N(2) C(8) 112.4(9)
_cod_database_code 2000846