#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003265.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003265
loop_
_publ_author_name
'Kirchner, K.'
'Schmid, R.'
'Mereiter, K.'
_publ_section_title
;
 [Ru(η⁵-C₅H₅)(η⁴-C₅H₄O){As(CH₃)₃}]PF₆ and
 [Ru(η⁵-C₅H₅)(η⁴-C₅H₄O){As(C₆H₅)₃}]PF₆
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              361
_journal_page_last               364
_journal_paper_doi               10.1107/S0108270194005688
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C13 H18 As F6 O P Ru'
_chemical_formula_weight         511.24
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           International_Tables_Vol_IV_Table_2.2B
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 93.84(1)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.421(2)
_cell_length_b                   11.421(2)
_cell_length_c                   17.431(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      26
_cell_measurement_theta_min      14
_cell_volume                     1672.7(6)
_diffrn_measurement_device       'Philips PW1100 diffractometer'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4087
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.03
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   'by Gaussian integration from crystal shape'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.59
_refine_ls_extinction_coef       'x = 0.00204(7)'
_refine_ls_extinction_method     'SHELX76 (Sheldrick, 1976)'
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_hydrogen_treatment
'H-atom positions refined with riding model (C'
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2888
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=[σ²(Fₒ)+0.0002Fₒ²]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          2888
_reflns_number_total             3657
_reflns_observed_criterion       '[F~o~ > 6\s(F~o~)]'
_cod_data_source_file            ka1055.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=[\s^2^(F~o~)+0.0002F~o~^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=[\s^2^(F~o~)+0.0002F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003265
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Ru .29625(3) .39181(2) .23899(1) .0334(1) Uani
C(1) .5041(4) .4439(3) .3139(2) .053(2) Uani
C(2) .5577(4) .4148(3) .2426(2) .051(2) Uani
C(3) .4863(4) .4920(3) .1876(2) .049(2) Uani
C(4) .3879(4) .5713(3) .2252(2) .051(2) Uani
C(5) .3977(4) .5423(3) .3030(2) .052(2) Uani
C(6) .0505(4) .2561(3) .2075(2) .057(2) Uani
C(7) .2140(5) .2140(3) .1978(2) .061(2) Uani
C(8) .2776(6) .2793(4) .1401(2) .073(3) Uani
C(9) .1790(6) .3784(4) .1268(2) .076(3) Uani
C(10) .0556(5) .3753(3) .1768(2) .060(2) Uani
O -.0577(3) .2066(3) .2376(2) .078(2) Uani
As .16705(4) .34955(3) .36042(2) .0419(2) Uani
C(11) .2632(6) .4145(4) .4556(2) .074(3) Uani
C(12) -.0448(5) .4151(4) .3622(3) .076(3) Uani
C(13) .1526(5) .1880(3) .3907(3) .069(3) Uani
P .7063(1) .30149(8) .01187(5) .0471(5) Uani
F(1) .5433(3) .3669(3) -.0064(2) .112(2) Uani
F(2) .8680(3) .2348(2) .0307(1) .090(2) Uani
F(3) .626(1) .1771(5) .0024(7) .150(4) Uani
F(4) .734(1) .2997(9) -.0753(3) .126(4) Uani
F(5) .793(1) .4172(5) .0233(7) .150(4) Uani
F(6) .6864(9) .2956(9) .1003(3) .126(4) Uani
F(3') .657(1) .215(1) -.0518(9) .113(7) Uani
F(4') .788(2) .376(1) -.047(1) .116(7) Uani
F(5') .742(1) .395(1) .0761(9) .113(7) Uani
F(6') .610(1) .236(1) .0664(9) .116(7) Uani
H(1) .5328 .4054 .3618 .069 Uiso
H(2) .6307 .3529 .2326 .068 Uiso
H(3) .5016 .4911 .1335 .064 Uiso
H(4) .3259 .6336 .2014 .068 Uiso
H(5) .3432 .5811 .3424 .069 Uiso
H(7) .2671 .1519 .2264 .080 Uiso
H(8) .3712 .2606 .1140 .097 Uiso
H(9) .1942 .4384 .0894 .098 Uiso
H(10) -.0126 .4392 .1887 .080 Uiso
H(11a) .2514 .4981 .4567 .098 Uiso
H(11b) .3722 .3942 .4689 .098 Uiso
H(11c) .1964 .3797 .4919 .098 Uiso
H(12a) -.1084 .3821 .3199 .098 Uiso
H(12b) -.0318 .4976 .3539 .098 Uiso
H(12c) -.0967 .4029 .4089 .098 Uiso
H(13a) .0992 .1365 .3538 .098 Uiso
H(13b) .1001 .1854 .4379 .098 Uiso
H(13c) .2612 .1634 .4001 .098 Uiso
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) Ru C(2) 36.80(10) no
C(1) Ru C(3) 61.90(10) no
C(1) Ru C(4) 62.80(10) no
C(1) Ru C(5) 38.40(10) no
C(1) Ru C(6) 150.90(10) no
C(1) Ru C(7) 130.60(10) no
C(1) Ru C(8) 130.7(2) no
C(1) Ru C(9) 149.9(2) no
C(1) Ru C(10) 165.90(10) no
C(1) Ru As 85.60(10) no
C(2) Ru C(3) 37.10(10) no
C(2) Ru C(4) 62.60(10) no
C(2) Ru C(5) 62.60(10) no
C(2) Ru C(6) 148.00(10) no
C(2) Ru C(7) 113.60(10) no
C(2) Ru C(8) 96.5(2) no
C(2) Ru C(9) 115.6(2) no
C(2) Ru C(10) 152.70(10) no
C(2) Ru As 119.30(10) no
C(3) Ru C(4) 37.40(10) no
C(3) Ru C(5) 62.00(10) no
C(3) Ru C(6) 143.90(10) no
C(3) Ru C(7) 123.70(10) no
C(3) Ru C(8) 90.0(2) no
C(3) Ru C(9) 88.2(2) no
C(3) Ru C(10) 120.30(10) no
C(3) Ru As 144.67(9) no
C(4) Ru C(5) 36.90(10) no
C(4) Ru C(6) 143.60(10) no
C(4) Ru C(7) 154.90(10) no
C(4) Ru C(8) 118.4(2) no
C(4) Ru C(9) 96.3(2) no
C(4) Ru C(10) 109.70(10) no
C(4) Ru As 116.60(10) no
C(5) Ru C(6) 148.00(10) no
C(5) Ru C(7) 166.60(10) no
C(5) Ru C(8) 152.0(2) no
C(5) Ru C(9) 131.5(2) no
C(5) Ru C(10) 128.40(10) no
C(5) Ru As 84.10(10) no
C(6) Ru C(7) 34.40(10) no
C(6) Ru C(8) 57.5(2) no
C(6) Ru C(9) 57.0(2) no
C(6) Ru C(10) 34.00(10) no
C(6) Ru As 71.25(8) no
C(7) Ru C(8) 36.7(2) no
C(7) Ru C(9) 61.9(2) no
C(7) Ru C(10) 61.30(10) no
C(7) Ru As 87.30(10) no
C(8) Ru C(9) 38.5(2) no
C(8) Ru C(10) 63.0(2) no
C(8) Ru As 123.60(10) no
C(9) Ru C(10) 37.2(2) no
C(9) Ru As 124.20(10) no
C(10) Ru As 87.80(10) no
Ru C(1) C(2) 72.4(2) no
Ru C(1) C(5) 70.7(2) no
C(2) C(1) C(5) 107.7(3) yes
Ru C(2) C(1) 70.8(2) no
Ru C(2) C(3) 71.1(2) no
C(1) C(2) C(3) 108.0(3) yes
Ru C(3) C(2) 71.8(2) no
Ru C(3) C(4) 71.4(2) no
C(2) C(3) C(4) 108.8(3) yes
Ru C(4) C(3) 71.1(2) no
Ru C(4) C(5) 70.8(2) no
C(3) C(4) C(5) 107.4(3) yes
Ru C(5) C(1) 70.9(2) no
Ru C(5) C(4) 72.3(2) no
C(1) C(5) C(4) 108.0(3) yes
Ru C(6) C(7) 59.1(2) no
Ru C(6) C(10) 58.9(2) no
Ru C(6) O 142.0(3) no
C(7) C(6) C(10) 102.1(3) yes
C(7) C(6) O 128.8(4) yes
C(10) C(6) O 129.0(4) yes
Ru C(7) C(6) 86.5(2) no
Ru C(7) C(8) 67.7(2) no
C(6) C(7) C(8) 108.4(3) yes
Ru C(8) C(7) 75.6(2) no
Ru C(8) C(9) 70.3(2) no
C(7) C(8) C(9) 107.4(4) yes
Ru C(9) C(8) 71.2(2) no
Ru C(9) C(10) 75.4(2) no
C(8) C(9) C(10) 109.2(4) yes
Ru C(10) C(6) 87.1(2) no
Ru C(10) C(9) 67.3(2) no
C(6) C(10) C(9) 107.0(3) yes
Ru As C(11) 118.10(10) yes
Ru As C(12) 113.20(10) yes
Ru As C(13) 117.30(10) yes
C(11) As C(12) 99.8(2) yes
C(11) As C(13) 99.3(2) yes
C(12) As C(13) 106.9(2) yes
As C(11) H(11a) 111.0 no
As C(11) H(11b) 116.8 no
As C(11) H(11c) 100.1 no
H(11a) C(11) H(11b) 109.5 no
H(11a) C(11) H(11c) 109.5 no
H(11b) C(11) H(11c) 109.5 no
As C(12) H(12a) 107.6 no
As C(12) H(12b) 105.2 no
As C(12) H(12c) 115.5 no
H(12a) C(12) H(12b) 109.5 no
H(12a) C(12) H(12c) 109.5 no
H(12b) C(12) H(12c) 109.5 no
As C(13) H(13a) 116.0 no
As C(13) H(13b) 107.8 no
As C(13) H(13c) 104.4 no
H(13a) C(13) H(13b) 109.5 no
H(13a) C(13) H(13c) 109.5 no
H(13b) C(13) H(13c) 109.5 no
F(1) P F(2) 179.2(2) no
F(1) P F(3) 92.6(3) no
F(1) P F(4) 89.7(3) no
F(1) P F(5) 90.9(3) no
F(1) P F(6) 94.0(3) no
F(1) P F(3') 88.0(5) no
F(1) P F(4') 91.4(5) no
F(1) P F(5') 86.8(4) no
F(1) P F(6') 82.3(5) no
F(2) P F(3) 86.8(3) no
F(2) P F(4) 90.7(3) no
F(2) P F(5) 89.7(3) no
F(2) P F(6) 85.6(3) no
F(2) P F(3') 91.8(5) no
F(2) P F(4') 89.4(5) no
F(2) P F(5') 93.4(4) no
F(2) P F(6') 96.9(5) no
F(3) P F(4) 88.7(6) no
F(3) P F(5) 176.4(4) no
F(3) P F(6) 89.5(6) no
F(3) P F(3') 41.0(7) no
F(3) P F(4') 129.8(7) no
F(3) P F(5') 138.6(7) no
F(3) P F(6') 50.7(7) no
F(4) P F(5) 92.2(6) no
F(4) P F(6) 175.9(5) no
F(4) P F(3') 47.9(7) no
F(4) P F(4') 41.3(7) no
F(4) P F(5') 132.7(7) no
F(4) P F(6') 137.8(7) no
F(5) P F(6) 89.4(6) no
F(5) P F(3') 140.0(7) no
F(5) P F(4') 50.9(7) no
F(5) P F(5') 40.8(7) no
F(5) P F(6') 129.2(7) no
F(6) P F(3') 130.5(7) no
F(6) P F(4') 140.0(7) no
F(6) P F(5') 49.4(7) no
F(6) P F(6') 41.5(7) no
F(3') P F(4') 89.2(8) no
F(3') P F(5') 174.8(6) no
F(3') P F(6') 90.3(8) no
F(4') P F(5') 91.6(8) no
F(4') P F(6') 173.7(7) no
F(5') P F(6') 88.4(8) no
P F(3) F(3') 66.7(9) no
P F(3) F(6') 61.3(7) no
F(3') F(3) F(6') 125.0(10) no
P F(4) F(3') 64.7(8) no
P F(4) F(4') 68.5(9) no
F(3') F(4) F(4') 133.0(10) no
P F(5) F(4') 65.4(7) no
P F(5) F(5') 71.8(9) no
F(4') F(5) F(5') 137.0(10) no
P F(6) F(5') 65.2(8) no
P F(6) F(6') 65.7(9) no
F(5') F(6) F(6') 126.0(10) no
P F(3') F(3) 72.0(10) no
P F(3') F(4) 67.4(7) no
F(3) F(3') F(4) 139.0(10) no
P F(4') F(4) 70.2(8) no
P F(4') F(5) 63.7(8) no
F(4) F(4') F(5) 134.0(10) no
P F(5') F(5) 67.4(9) no
P F(5') F(6) 65.5(7) no
F(5) F(5') F(6) 131.0(10) no
P F(6') F(3) 68.1(8) no
P F(6') F(6) 72.8(8) no
F(3) F(6') F(6) 134.0(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru C(1) 2.195(3) yes
Ru C(2) 2.214(3) yes
Ru C(3) 2.206(3) yes
Ru C(4) 2.210(3) yes
Ru C(5) 2.191(3) yes
Ru C(6) 2.614(4) yes
Ru C(7) 2.248(4) yes
Ru C(8) 2.148(4) yes
Ru C(9) 2.137(4) yes
Ru C(10) 2.241(4) yes
Ru As 2.4910(6) yes
C(1) C(2) 1.391(5) yes
C(1) C(5) 1.443(5) yes
C(2) C(3) 1.408(5) yes
C(3) C(4) 1.418(5) yes
C(4) C(5) 1.393(5) yes
C(6) C(7) 1.479(5) yes
C(6) C(10) 1.465(5) yes
C(6) O 1.219(5) yes
C(7) C(8) 1.389(6) yes
C(8) C(9) 1.413(7) yes
C(9) C(10) 1.401(6) yes
As C(11) 1.943(4) yes
As C(12) 1.937(4) yes
As C(13) 1.925(4) yes
P F(1) 1.577(3) yes
P F(2) 1.576(3) yes
P F(3) 1.577(6) yes
P F(4) 1.553(5) yes
P F(5) 1.514(6) yes
P F(6) 1.563(5) yes
P F(3') 1.52(2) yes
P F(4') 1.54(2) yes
P F(5') 1.56(2) yes
P F(6') 1.49(2) yes
F(3) F(3') 1.09(2) no
F(3) F(6') 1.31(2) no
F(4) F(3') 1.25(2) no
F(4) F(4') 1.09(2) no
F(5) F(4') 1.31(2) no
F(5) F(5') 1.07(2) no
F(6) F(5') 1.30(2) no
F(6) F(6') 1.08(2) no
