#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010485.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_2010485
loop_
_publ_author_name
'Mazzanti, Marinella'
'Roulet, Raymond'
'Schenk, Kurt J.'
_publ_section_title
;
Bis(diphenylphosphino)methanetetradecacarbonylhexairidium Dichloromethane
 Solvate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              217
_journal_page_last               219
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C39 H22 Ir6 O14 P2, C H2 Cl2'
_chemical_formula_sum            'C40 H24 Cl2 Ir6 O14 P2'
_chemical_formula_weight         2014.4
_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                 96.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.144(3)
_cell_length_b                   15.667(4)
_cell_length_c                   13.048(5)
_cell_measurement_temperature    140(2)
_cell_volume                     2264.2(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.952
_refine_ls_R_factor_obs          0.0951
_refine_ls_wR_factor_obs         0.2013
_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               2010485
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ir1 0.16870(11) 0.2500 0.44678(13) 0.0202(4) Uani d SU 1 . Ir
Ir2 0.11221(7) 0.16205(6) 0.26224(10) 0.0201(3) Uani d U 1 . Ir
Ir3 -0.10533(11) 0.2500 0.22893(14) 0.0242(4) Uani d SU 1 . Ir
Ir4 -0.05151(8) 0.16229(6) 0.41066(10) 0.0224(3) Uani d U 1 . Ir
C11 0.335(3) 0.2500 0.469(3) 0.022(3) Uani d SU 1 . C
O11 0.4389(17) 0.2500 0.497(2) 0.022(6) Uani d SU 1 . O
C12 0.163(3) 0.2500 0.592(4) 0.025(9) Uiso d S 1 . C
O12 0.153(2) 0.2500 0.672(3) 0.045(7) Uani d SU 1 . O
C2 0.062(2) 0.0651(16) 0.190(2) 0.027(6) Uiso d . 1 . C
O2 0.0239(19) 0.0067(15) 0.142(2) 0.062(7) Uiso d . 1 . O
C3 -0.2002(19) 0.1627(16) 0.156(3) 0.026(2) Uani d U 1 . C
O3 -0.2597(15) 0.1121(11) 0.1229(16) 0.032(5) Uiso d . 1 . O
C41 -0.1111(18) 0.0552(14) 0.365(2) 0.016(5) Uiso d . 1 . C
O41 -0.1471(15) -0.0097(10) 0.3317(18) 0.037(5) Uani d U 1 . O
C42 -0.0737(19) 0.1408(17) 0.548(3) 0.024(2) Uani d U 1 . C
O42 -0.0936(15) 0.1307(13) 0.6273(18) 0.040(5) Uani d U 1 . O
C124 0.1547(17) 0.1145(14) 0.401(2) 0.012(5) Uiso d . 1 . C
O124 0.1965(12) 0.0539(10) 0.4434(15) 0.0220(10) Uani d U 1 . O
C232 0.036(3) 0.2500 0.130(4) 0.0230(10) Uani d SU 1 . C
O232 0.0449(19) 0.2500 0.048(2) 0.028(3) Uani d SU 1 . O
C434 -0.195(3) 0.2500 0.377(3) 0.019(8) Uiso d S 1 . C
O434 -0.3012(17) 0.2500 0.395(2) 0.023(4) Uani d SU 1 . O
C 0.392(2) 0.2500 0.243(3) 0.003(6) Uiso d S 1 . C
P 0.3036(5) 0.1509(4) 0.2105(6) 0.0160(10) Uiso d . 1 . P
C21 0.3989(18) 0.0724(15) 0.277(3) 0.026(5) Uani d U 1 . C
C22 0.358(2) -0.0130(16) 0.278(3) 0.040(5) Uani d U 1 . C
C23 0.427(2) -0.0771(16) 0.326(3) 0.037(5) Uani d U 1 . C
C24 0.540(2) -0.054(2) 0.389(3) 0.050(7) Uani d U 1 . C
C25 0.578(2) 0.0299(19) 0.388(2) 0.032(4) Uani d U 1 . C
C26 0.5099(18) 0.0967(19) 0.335(3) 0.033(5) Uani d U 1 . C
C31 0.3179(19) 0.1255(15) 0.074(2) 0.018(5) Uiso d . 1 . C
C32 0.223(2) 0.1189(16) 0.002(3) 0.041(7) Uani d U 1 . C
C33 0.235(2) 0.1026(18) -0.103(3) 0.047(7) Uani d U 1 . C
C34 0.452(3) 0.103(2) -0.054(3) 0.049(9) Uiso d . 1 . C
C35 0.356(2) 0.0947(19) -0.129(3) 0.050(8) Uani d U 1 . C
C36 0.437(2) 0.1202(17) 0.050(3) 0.029(7) Uiso d . 1 . C
Cl1 0.1329(19) -0.1541(14) 0.108(2) 0.088(7) Uiso d P 0.50 . Cl
C1 -0.146(4) 0.2500 -0.154(4) 0.050(10) Uiso d S 1 . C
Cl2 -0.280(3) 0.199(2) -0.114(4) 0.18(2) Uiso d P 0.50 . Cl
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 Ir2 . 2.786(2) yes
Ir1 Ir4 . 2.807(2) yes
Ir2 Ir3 . 2.781(2) yes
Ir2 Ir4 . 2.803(2) yes
Ir2 Ir2 4_565 2.756(2) yes
Ir3 Ir4 . 2.749(2) yes
Ir4 Ir4 4_565 2.748(2) yes
Ir2 P . 2.313(6) yes
C P . 1.859(15) yes
P C21 . 1.79(2) yes
P C31 . 1.85(3) yes
Ir1 C11 . 1.85(3) yes
Ir1 C12 . 1.90(4) yes
Ir2 C2 . 1.84(3) yes
Ir3 C3 . 1.92(3) yes
Ir4 C41 . 1.88(2) yes
Ir4 C42 . 1.87(3) yes
Ir1 C124 . 2.20(2) yes
Ir2 C124 . 1.97(2) yes
Ir4 C124 . 2.43(2) yes
Ir2 C232 . 2.30(4) yes
Ir3 C232 . 2.14(4) yes
Ir3 C434 . 2.27(4) yes
Ir4 C434 . 2.12(2) yes
Ir1 Ir2 4_565 2.786(2) ?
Ir1 Ir4 4_565 2.807(2) ?
Ir1 C124 4_565 2.20(2) ?
Ir3 C3 4_565 1.92(3) ?
Ir3 Ir4 4_565 2.749(2) ?
Ir3 Ir2 4_565 2.781(2) ?
C11 O11 . 1.17(4) ?
C12 O12 . 1.06(5) ?
C2 O2 . 1.17(3) ?
C3 O3 . 1.09(3) ?
C41 O41 . 1.16(3) ?
C42 O42 . 1.09(3) ?
C124 O124 . 1.17(3) ?
C232 O232 . 1.09(5) ?
C232 Ir2 4_565 2.30(4) ?
C434 O434 . 1.23(3) ?
C434 Ir4 4_565 2.12(2) ?
C P 4_565 1.859(15) ?
C21 C22 . 1.41(3) ?
C21 C26 . 1.43(3) ?
C22 C23 . 1.37(4) ?
C23 C24 . 1.47(4) ?
C24 C25 . 1.38(4) ?
C25 C26 . 1.43(4) ?
C31 C32 . 1.34(4) ?
C31 C36 . 1.40(3) ?
C32 C33 . 1.41(5) ?
C33 C35 . 1.43(3) ?
C34 C35 . 1.37(4) ?
C34 C36 . 1.41(5) ?
Cl1 C1 3 1.62(3) ?
Cl1 Cl2 3 1.78(3) ?
C1 Cl1 3 1.62(3) ?
C1 Cl1 2 1.62(3) ?
C1 Cl2 . 1.83(5) ?
C1 Cl2 4_565 1.83(5) ?
Cl2 Cl2 4_565 1.61(6) ?
Cl2 Cl1 3 1.78(3) ?
