#------------------------------------------------------------------------------
#$Date: 2017-09-12 14:02:29 +0100 (Tue, 12 Sep 2017) $
#$Revision: 200787 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003212.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_2003212
loop_
_publ_author_name
'Mazzanti, Marinella'
'Roulet, Raymond'
'Schenk, Kurt J.'
_publ_section_title
;
 Bis(diphenylphosphino)methanetetradecacarbonylhexairidium Dichloromethane
 Solvate
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              217
_journal_page_last               219
_journal_paper_doi               10.1107/S010827019400569X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C39 H22 Ir6 O14 P2, C H2 Cl2'
_chemical_formula_structural     ?
_chemical_formula_sum            'C40 H24 Cl2 Ir6 O14 P2'
_chemical_formula_weight         2014.4
_space_group_IT_number           11
_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_reflns_used    40
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      7
_cell_volume                     2264.2(12)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    17.82
_exptl_crystal_colour            'Dark orange'
_exptl_crystal_density_diffrn    2.952
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_ls_extinction_coef       0.00062(12)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2003212
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ir1 0.0134(6) 0.000 0.0126(7) 0.0208(8) 0.000 0.0286(9)
Ir2 0.0110(4) -0.0029(4) 0.0141(5) 0.0207(6) -0.0023(5) 0.0309(7)
Ir3 0.0102(6) 0.000 0.0112(7) 0.0306(9) 0.000 0.0333(9)
Ir4 0.0146(5) -0.0020(4) 0.0161(5) 0.0223(6) -0.0006(5) 0.0330(7)
O11 0.0139(13) 0.000 0.008(12) 0.042(15) 0.000 0.012(16)
O12 0.027(14) 0.000 0.003(16) 0.075(22) 0.000 0.0278(15)
C3 0.0119(13) -0.009(11) -0.004(12) 0.030(2) -0.012(15) 0.035(2)
O41 0.045(11) -0.007(9) 0.034(12) 0.015(3) -0.006(11) 0.057(17)
C42 0.005(4) 0.005(11) 0.002(13) 0.037(7) -0.004(16) 0.0322(11)
O42 0.037(11) -0.029(11) 0.006(12) 0.055(13) -0.009(13) 0.0294(14)
O124 0.016(2) -0.004(7) 0.010(9) 0.0208(13) -0.011(9) 0.031(2)
C232 0.013(2) 0.000 0.005(10) 0.026(4) 0.000 0.0293(11)
O232 0.017(5) 0.000 0.000(14) 0.037(8) 0.000 0.028(2)
O434 0.014(3) 0.000 0.017(12) 0.027(13) 0.000 0.031(5)
C22 0.054(12) 0.020(14) 0.048(17) 0.019(12) 0.013(17) 0.068(26)
C24 0.052(13) 0.036(15) 0.050(16) 0.044(9) 0.044(18) 0.066(24)
C25 0.044(15) 0.018(15) 0.017(16) 0.045(10) 0.025(17) 0.030(18)
C26 0.028(12) 0.003(14) 0.018(16) 0.046(10) -0.025(18) 0.046(21)
C32 0.043(15) -0.024(14) 0.029(19) 0.021(16) -0.026(17) 0.070(17)
C33 0.042(10) -0.018(15) 0.044(17) 0.043(19) -0.035(20) 0.070(17)
C35 0.041(11) -0.037(16) 0.042(17) 0.052(20) -0.041(20) 0.073(19)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ir1 1 0.16870(11) 0.2500 0.44678(13) 0.0202(4)
Ir2 1 0.11221(7) 0.16205(6) 0.26224(10) 0.0201(3)
Ir3 1 -0.10533(11) 0.2500 0.22893(14) 0.0242(4)
Ir4 1 -0.05151(8) 0.16229(6) 0.41066(10) 0.0224(3)
C11 1 0.3352(26) 0.2500 0.4687(33) 0.022(3)
O11 1 0.4389(17) 0.2500 0.4969(21) 0.022(6)
C12 1 0.1630(32) 0.2500 0.5919(35) 0.025(9)
O12 1 0.1530(22) 0.2500 0.6717(26) 0.045(7)
C2 1 0.0615(21) 0.0651(16) 0.1902(24) 0.027(6)
O2 1 0.0239(19) 0.0067(15) 0.1415(21) 0.062(7)
C3 1 -0.2002(19) 0.1627(16) 0.1560(25) 0.026(2)
O3 1 -0.2597(15) 0.1121(11) 0.1229(16) 0.032(5)
C41 1 -0.1111(18) 0.0552(14) 0.3648(21) 0.016(5)
O41 1 -0.1471(15) -0.0097(10) 0.3317(18) 0.037(5)
C42 1 -0.0737(19) 0.1408(17) 0.5479(25) 0.024(2)
O42 1 -0.0936(15) 0.1307(13) 0.6273(18) 0.040(5)
C124 1 0.1547(17) 0.1145(14) 0.4013(20) 0.012(5)
O124 1 0.1965(12) 0.0539(10) 0.4434(15) 0.022(1)
C232 1 0.0361(29) 0.2500 0.1301(35) 0.023(1)
O232 1 0.0449(19) 0.2500 0.0475(23) 0.028(3)
C434 1 -0.1949(27) 0.2500 0.3769(31) 0.019(8)
O434 1 -0.3012(17) 0.2500 0.3950(22) 0.023(4)
C 1 0.3915(22) 0.2500 0.2428(25) 0.003(6)
P 1 0.3036(5) 0.1509(4) 0.2105(6) 0.016(1)
C21 1 0.3989(18) 0.0724(15) 0.2772(25) 0.026(5)
C22 1 0.3583(23) -0.0130(16) 0.2777(28) 0.040(5)
C23 1 0.4270(24) -0.0771(16) 0.3258(26) 0.037(5)
C24 1 0.5396(24) -0.0541(20) 0.3886(29) 0.050(7)
C25 1 0.5778(20) 0.0299(19) 0.3880(23) 0.032(4)
C26 1 0.5099(18) 0.0967(19) 0.3347(25) 0.033(5)
C31 1 0.3179(19) 0.1255(15) 0.0740(22) 0.018(5)
C32 1 0.2229(22) 0.1189(16) 0.0018(30) 0.041(7)
C33 1 0.2352(24) 0.1026(18) -0.1030(30) 0.047(7)
C34 1 0.4523(26) 0.1025(21) -0.0544(30) 0.049(9)
C35 1 0.3562(23) 0.0947(19) -0.1288(30) 0.050(8)
C36 1 0.4372(21) 0.1202(17) 0.0495(25) 0.029(7)
Cl1 0.50 0.1329(19) -0.1541(14) 0.1075(23) 0.088(7)
C1 1 -0.1456(37) 0.2500 -0.1535(43) 0.05(1)
Cl2 0.50 -0.2804(29) 0.1988(20) -0.1143(35) 0.18(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006
P P 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1023 0.094
Ir Ir 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -1.4442 7.
Cl Cl 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1484 0.1