#------------------------------------------------------------------------------
#$Date: 2017-09-12 16:02:29 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200787 $
#$URL: file:///home/coder/svn-repositories/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_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
