#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003237.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_2003237
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	364
_journal_page_last    	367
_publ_section_title    	
;
[CpMoCl(PMe~3~)~3~][BF~4~] and [Cp*MoCl(PMe~3~)~3~][PF~6~]
;
_chemical_formula_moiety    	'C14 H32 B1 Cl1 F4 Mo1 P3'
_chemical_formula_sum    	'C14 H32 B1 Cl1 F4 Mo1 P3'
_chemical_formula_weight    	511.52
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,1/2-y,1/2+z'
    '-x,-y,-z'
    '-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 1 21/c 1'
_cell_length_a    	13.364(2)
_cell_length_b    	12.991(2)
_cell_length_c    	13.548(2)
_cell_angle_alpha    	90.
_cell_angle_beta    	108.350(12)
_cell_angle_gamma    	90.
_cell_volume    	2232.4(6)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.522
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.70930
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10.0
_cell_measurement_theta_max    	16.9
_exptl_absorpt_coefficient_mu    	0.93
_cell_measurement_temperature    	293
_exptl_crystal_description    	'block'
_exptl_crystal_size_max    	0.5
_exptl_crystal_size_mid    	0.5
_exptl_crystal_size_min    	0.2
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'orange-red'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\q/2\q'
_exptl_absorpt_correction_type    	'empirical, \y scans (4 reflections)'
_exptl_absorpt_correction_T_min    	0.6722
_exptl_absorpt_correction_T_max    	0.9974
_diffrn_reflns_number    	3044
_reflns_number_total    	2901
_reflns_number_observed    	2196
_reflns_observed_criterion    	I~net~>1.5\s(I~net~)
_diffrn_reflns_av_R_equivalents    	0.040
_diffrn_reflns_theta_max    	22.43
_diffrn_reflns_limit_h_min    	-14
_diffrn_reflns_limit_h_max    	13
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	13
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	14
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	none
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.052
_refine_ls_wR_factor_obs    	0.056
_refine_ls_wR_factor_all    	0.066
_refine_ls_goodness_of_fit_obs    	1.051
_refine_ls_number_reflns    	2196
_refine_ls_number_parameters    	217
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F) + 0.0005F^2^]'
_refine_ls_shift/esd_max    	0.004
_refine_diff_density_max    	0.76
_refine_diff_density_min    	-0.75
_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
    Mo .25760(5) .50387(5) .24010(5) 2.62(3)
    Cl .41551(23) .60739(23) .33992(24) 6.86(16)
    P1 .19591(18) .32497(17) .22955(18) 3.46(11)
    P2 .40076(18) .44848(18) .16863(18) 3.65(11)
    P3 .22845(21) .53116(19) .41194(17) 3.97(11)
    B .8129(8) .4387(7) .2055(8) 3.2(5)
    F1 .8750(6) .3650(5) .1891(6) 9.0(5)
    F2 .8495(8) .5270(6) .1815(9) 13.6(9)
    F3 .7156(6) .4257(8) .1376(7) 11.7(6)
    F4 .8051(9) .4393(9) .2961(6) 14.2(8)
    C1 .1428(8) .5172(7) .0798(6) 4.7(5)
    C2 .2114(8) .5997(8) .0882(7) 4.8(5)
    C3 .2009(9) .6644(7) .1636(8) 5.3(6)
    C4 .1233(9) .6269(8) .2023(7) 4.9(5)
    C5 .0867(7) .5350(9) .1516(8) 4.9(5)
    C11 .2959(8) .2267(7) .2615(9) 5.8(6)
    C12 .1194(8) .2837(7) .3129(8) 4.8(5)
    C13 .1080(9) .2787(8) .1074(8) 6.3(6)
    C21 .5112(8) .3819(8) .2620(9) 5.8(6)
    C22 .4682(9) .5522(9) .1249(9) 6.3(6)
    C23 .3694(8) .3669(7) .0553(7) 5.0(5)
    C31 .3087(9) .4504(8) .5170(7) 5.2(5)
    C32 .2595(11) .6572(9) .4669(8) 6.8(7)
    C33 .0968(9) .5146(9) .4233(8) 6.6(8)
    H1 .13436 .46147 .03476 ?
    H2 .25713 .60845 .04943 ?
    H3 .23933 .72450 .18540 ?
    H4 .09939 .65790 .25255 ?
    H5 .03589 .49216 .16351 ?
    H11a .33989 .23559 .33220 ?
    H11b .33805 .23165 .21599 ?
    H11c .26285 .16023 .25382 ?
    H12a .05400 .32075 .29445 ?
    H12b .15879 .29754 .38417 ?
    H12c .10541 .21120 .30405 ?
    H13a .13963 .28878 .05372 ?
    H13b .04239 .31466 .09050 ?
    H13c .09536 .20582 .11308 ?
    H21a .53110 .41706 .32768 ?
    H21b .56984 .38074 .23549 ?
    H21c .49073 .31260 .27123 ?
    H22a .49430 .60109 .18018 ?
    H22b .41979 .58576 .06590 ?
    H22c .52612 .52465 .10562 ?
    H23a .32306 .40319 -.00306 ?
    H23b .33516 .30565 .06788 ?
    H23c .43283 .34862 .04052 ?
    H31a .29232 .37926 .50028 ?
    H31b .29440 .46703 .58032 ?
    H31c .38190 .46237 .52590 ?
    H32a .21546 .70757 .42185 ?
    H32b .33212 .67214 .47556 ?
    H32c .24812 .65901 .53341 ?
    H33a .07030 .44777 .39781 ?
    H33b .05057 .56656 .38312 ?
    H33c .10045 .52072 .49492 ?