#------------------------------------------------------------------------------
#$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://cod.ibt.lt/cod/cif/2/2003335.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_2003335
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	569
_journal_page_last    	571
_publ_section_title
;
 Bis(\h^5^-indenyl)tetrakis(\m~2~-iodo)dimolybdenum
;
_chemical_formula_sum    	'C18 H14 I4 Mo2'
_chemical_formula_structural    	'(C9 H7) Mo I4 Mo (C9 H7)'
_chemical_formula_weight    	929.77
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	8.155(13)
_cell_length_b    	8.546(8)
_cell_length_c    	8.681(11)
_cell_angle_alpha    	102.47(9)
_cell_angle_beta    	117.42(11)
_cell_angle_gamma    	93.41(11)
_cell_volume    	515.5(12)
_cell_formula_units_Z    	1
_exptl_crystal_density_diffrn    	2.995
_exptl_crystal_density_meas    	?
_exptl_crystal_density_method    	?
_diffrn_radiation_type    	MoK\a
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	16
_cell_measurement_theta_min    	10.0
_cell_measurement_theta_max    	14.8
_exptl_absorpt_coefficient_mu    	7.204
_cell_measurement_temperature    	291(2)
_exptl_crystal_description    	'poorly formed block'
_exptl_crystal_size_max    	0.37
_exptl_crystal_size_mid    	0.27
_exptl_crystal_size_min    	0.25
_exptl_crystal_colour    	black
_chemical_compound_source
;
The title compound was prepared in a two-stage synthetic procedure.  In the
first step, MoI~3~(thf)~3~ and sodium
indenyl, NaC~9~H~7~, were reacted in THF to yield Na[(C~9~H~7~)MoI~3~].  The
latter was further reacted with tetraphenylphosphonium iodide, PPh~4~I, in a
mixture of THF and dichloromethane to give PPh~4~[(C~9~H~7~)MoI~3~].  From a
dichloromethane solution of this compound, crystals of the title compound
were obtained by cooling to 253 K.
;
_diffrn_measurement_device    	'Stoe-Siemens AED 4-circle diffractometer'
_diffrn_measurement_method    	'\w-2\q scans'
_exptl_absorpt_correction_type    	empirical
_exptl_absorpt_correction_T_min    	0.610
_exptl_absorpt_correction_T_max    	1.000
_diffrn_reflns_number    	1443
_reflns_number_total    	1356
_reflns_number_observed    	994
_reflns_observed_criterion    	>2sigma(I)
_diffrn_reflns_av_R_equivalents    	0.0242
_diffrn_reflns_theta_max    	22.49
_diffrn_reflns_limit_h_min    	-8
_diffrn_reflns_limit_h_max    	7
_diffrn_reflns_limit_k_min    	-7
_diffrn_reflns_limit_k_max    	9
_diffrn_reflns_limit_l_min    	-7
_diffrn_reflns_limit_l_max    	9
_diffrn_standards_number    	1
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	180
_diffrn_standards_decay_%    	15.6
_refine_ls_structure_factor_coef    	Fsqd
_refine_ls_R_factor_obs    	0.0467
_refine_ls_wR_factor_obs    	0.1010
_refine_ls_wR_factor_all    	0.1148
_refine_ls_goodness_of_fit_obs    	1.063
_refine_ls_goodness_of_fit_all    	1.020
_refine_ls_number_reflns    	1356
_refine_ls_number_parameters    	109
_refine_ls_hydrogen_treatment
; H atoms treated as riding atoms, C-H 0.93\%A
;
_refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.0000P] wh'
_refine_ls_shift/esd_max    	0.000
_refine_diff_density_max    	1.108
_refine_diff_density_min    	-1.039
_refine_ls_extinction_method    	none
_refine_ls_extinction_coef    	?
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
    'Mo' 'Mo' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -1.6832 0.
    'I' 'I' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -0.4742 1.81
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
    Mo1 1 -0.0410(2) 0.1060(2) 0.1130(2) 0.0273(4)
    I1 1 -0.27753(15) 0.03909(14) -0.26087(15) 0.0443(4)
    I2 1 -0.19230(15) -0.22821(13) 0.00659(15) 0.0390(4)
    C1 1 -0.180(2) 0.316(2) 0.154(2) 0.046(5)
    H1 1 -0.240(2) 0.360(2) 0.057(2) 0.056
    C2 1 -0.257(2) 0.183(2) 0.178(2) 0.041(4)
    H2 1 -0.381(2) 0.127(2) 0.105(2) 0.050
    C3 1 -0.119(3) 0.145(2) 0.335(2) 0.051(5)
    H3 1 -0.131(3) 0.058(2) 0.380(2) 0.061
    C4 1 0.044(2) 0.271(2) 0.407(2) 0.042(4)
    C5 1 0.221(3) 0.298(2) 0.572(2) 0.053(5)
    H5 1 0.249(3) 0.227(2) 0.644(2) 0.064
    C6 1 0.345(3) 0.435(3) 0.614(3) 0.068(6)
    H6 1 0.459(3) 0.459(3) 0.721(3) 0.082
    C7 1 0.309(3) 0.542(2) 0.501(3) 0.050(5)
    H7 1 0.399(3) 0.634(2) 0.537(3) 0.060
    C8 1 0.148(2) 0.513(2) 0.346(2) 0.039(4)
    H8 1 0.129(2) 0.580(2) 0.271(2) 0.047
    C9 1 0.007(2) 0.378(2) 0.297(2) 0.040(4)
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
    Mo1 0.0240(7) 0.0042(6) 0.0084(6) 0.0219(8) 0.0010(6) 0.0278(8)
    I1 0.0355(6) 0.0108(5) 0.0001(5) 0.0422(7) 0.0090(5) 0.0341(7)
    I2 0.0409(6) -0.0003(5) 0.0179(5) 0.0292(6) 0.0041(5) 0.0407(7)
    C1 0.046(11) 0.022(9) 0.015(9) 0.053(12) 0.001(9) 0.031(10)
    C2 0.030(6) 0.008(5) 0.027(5) 0.047(7) -0.002(5) 0.049(7)
    C3 0.062(12) 0.003(10) 0.028(10) 0.050(12) -0.006(9) 0.036(11)
    C4 0.054(11) -0.009(8) 0.026(9) 0.031(10) 0.000(8) 0.039(11)
    C5 0.064(13) -0.002(10) 0.020(10) 0.050(12) -0.003(9) 0.033(11)
    C6 0.052(13) 0.009(12) 0.029(11) 0.074(16) -0.014(12) 0.062(15)
    C7 0.044(11) -0.012(9) 0.032(11) 0.038(11) -0.007(10) 0.061(14)
    C8 0.043(10) -0.005(8) 0.013(9) 0.020(9) 0.000(8) 0.041(10)
    C9 0.033(9) 0.005(8) 0.012(8) 0.035(10) -0.010(8) 0.036(10)
