#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/34/2003497.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_2003497
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	811
_journal_page_last    	813
_publ_section_title
;
Pentacarbonyl-1\kC,2\k^4^C-bis[1,1(\h^5^)-cyclopentadienyl]-
(dimethylphenylphosphine-2\kP)-\m-dimethylphosphanido-niobiumtungsten
;
_chemical_formula_moiety    	'C25 H27 Nb1 O5 P2 W1'
_chemical_formula_sum            'C25 H27 Nb O5 P2 W'
_[local]_cod_chemical_formula_sum_orig 'C25 H27 Nb1 O5 P2 W1'
_chemical_formula_weight    	746.20
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,y,1/2-z'
    'x,1/2-y,1/2+z'
    '1/2-x,1/2+y,z'
    '-x,-y,-z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P b c a'
_cell_length_a    	14.290(3)
_cell_length_b    	13.571(2)
_cell_length_c    	27.314(8)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	90.
_cell_volume    	5297
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.871
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	18
_exptl_absorpt_coefficient_mu    	4.999
_cell_measurement_temperature    	296
_exptl_crystal_description    	'rhombic bipyramidal'
_exptl_crystal_size_max    	0.30
_exptl_crystal_size_mid    	0.15
_exptl_crystal_size_min    	0.15
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'deep red'
_chemical_compound_source    	'from acetone'
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_absorpt_correction_T_min    	0.8122
_exptl_absorpt_correction_T_max    	1.0621
_diffrn_reflns_number    	5653
_reflns_number_total    	5192
_reflns_number_observed    	2360
_reflns_observed_criterion    	I>=3\s(I)
_diffrn_reflns_av_R_equivalents    	0.048
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	17
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	16
_diffrn_reflns_limit_l_min    	-2
_diffrn_reflns_limit_l_max    	32
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	120
_diffrn_standards_decay_%    	-5.5
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.043
_refine_ls_wR_factor_obs    	0.051
_refine_ls_goodness_of_fit_obs    	2.220
_refine_ls_number_reflns    	2360
_refine_ls_number_parameters    	307
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'w = 1/[\s(I)^2^ + (0.05I)^2^]^1/2^'
_refine_ls_shift/esd_max    	0.24
_refine_diff_density_max    	0.7
_refine_diff_density_min    	0.6
_refine_ls_extinction_method    	'none ?'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    W .37398(5) .58129(4) .38582(2) 2.699(9)
    Nb .6280(1) .7720(1) .43782(5) 2.95(3)
    P(1) .5129(3) .7017(3) .3693(3) 2.86(8)
    P(2) .3477(3) .5263(3) .2986(2) 3.7(1)
    C(1) .691(1) .852(1) .3833(7) 4.2(4)
    C(2) .267(1) .498(1) .4015(6) 3.9(4)
    C(3) .461(1) .467(1) .3932(6) 4.2(4)
    C(4) .283(1) .691(1) .3768(6) 3.3(3)
    C(5) .390(1) .606(1) .4576(6) 3.6(4)
    O(1) .731(1) .904(1) .3590(5) 7.2(4)
    O(2) .2031(9) .450(1) .4115(5) 6.5(3)
    O(3) .505(1) .396(1) .3999(5) 8.5(4)
    O(4) .224(1) .751(1) .3721(6) 7.0(4)
    O(5) .395(1) .6121(9) .4990(4) 6.3(4)
    C(6) .467(1) .810(1) .3359(6) 3.9(4)
    C(7) .588(1) .653(2) .3228(6) 5.3(5)
    C(8) .383(2) .403(1) .2852(7) 7.9(7)
    C(9) .226(1) .515(2) .2837(7) 9.4(7)
    C(10) .387(2) .597(1) .2449(6) 4.3(4)
    C(11) .455(2) .564(2) .2140(8) 6.3(6)
    C(12) .486(2) .623(2) .1761(9) 10.4(8)
    C(13) .439(2) .707(2) .1679(9) 13.4(6)
    C(14) .377(2) .746(2) .1976(9) 12.4(8)
    C(15) .350(1) .687(1) .2353(7) 5.2(5)
    C(16) .523(1) .814(1) .5019(7) 4.2(4)
    C(17) .479(1) .847(1) .4606(6) 3.8(4)
    C(18) .537(1) .918(1) .4396(7) 4.5(4)
    C(19) .614(1) .932(1) .4719(8) 5.7(5)
    C(20) .608(2) .864(1) .5086(7) 5.3(5)
    C(21) .669(1) .599(1) .4337(7) 4.5(4)
    C(22) .740(1) .654(1) .4095(7) 4.5(4)
    C(23) .785(1) .714(2) .4437(8) 5.6(5)
    C(24) .739(1) .697(1) .4890(8) 5.7(5)
    C(25) .669(2) .627(1) .4798(7) 6.0(5)
    Cp(1) .552 .875 .476 ?
    Cp(2) .720 .658 .451 ?
    H(61) .425 .845 .356 4.9
    H(62) .518 .852 .327 4.9
    H(63) .436 .789 .307 4.9
    H(71) .618 .595 .335 6.7
    H(72) .552 .637 .295 6.7
    H(73) .634 .701 .314 6.7
    H(81) .448 .397 .291 9.6
    H(82) .349 .359 .305 9.6
    H(83) .370 .389 .252 9.6
    H(91) .196 .577 .289 11.3
    H(92) .219 .497 .250 11.3
    H(93) .198 .466 .304 11.3
    H(11) .481 .501 .218 8.3
    H(12) .539 .606 .157 13.3
    H(13) .453 .741 .138 16.2
    H(14) .351 .810 .192 14.5
    H(15) .304 .711 .257 6.9
    H(16) .498 .765 .523 5.5
    H(17) .420 .825 .448 5.1
    H(18) .528 .951 .409 5.8
    H(19) .661 .981 .469 7.5
    H(20) .653 .852 .533 7.1
    H(21) .629 .551 .419 5.9
    H(22) .754 .650 .376 5.9
    H(23) .836 .758 .438 7.4
    H(24) .753 .727 .520 7.5
    H(25) .627 .603 .504 7.3
_cod_database_code 2003497