#------------------------------------------------------------------------------
#$Date: 2018-06-14 15:53:24 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/32/2003266.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_2003266
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            'C28 H24 As F6 O P Ru'
_chemical_formula_weight         697.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        '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                 96.52(1)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.076(1)
_cell_length_b                   24.399(4)
_cell_length_c                   13.337(2)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    295
_cell_measurement_theta_max      22
_cell_measurement_theta_min      6
_cell_volume                     2611.0(7)
_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  0.010
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4735
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   'by Gaussian integration from crystal shape'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       0.00031(4)
_refine_ls_extinction_method     'SHELX76 (Sheldrick, 1976)'
_refine_ls_goodness_of_fit_obs   1.14
_refine_ls_hydrogen_treatment    'H-atom positions refined with riding model'
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3220
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=[σ²(Fₒ)+0.0001Fₒ²]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          3220
_reflns_number_total             4586
_reflns_observed_criterion       '[F~o~ > 6\s(F~o~)]'
_cod_data_source_file            ka1055.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=[\s^2^(F~o~)+0.0001F~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~)+0.0001F~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               2003266
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
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 .60922(4) .37680(1) .20020(2) .0361(2) Uani
C(1) .8523(6) .3781(3) .2937(4) .070(3) Uani
C(2) .8806(6) .3882(3) .1951(5) .080(4) Uani
C(3) .7956(7) .4374(3) .1652(4) .082(4) Uani
C(4) .7175(7) .4570(2) .2470(4) .076(4) Uani
C(5) .7530(7) .4200(2) .3254(4) .070(3) Uani
C(6) .3347(5) .3272(2) .1216(3) .047(2) Uani
C(7) .4995(5) .3107(2) .0936(3) .043(2) Uani
C(8) .5615(5) .3546(2) .0426(3) .049(2) Uani
C(9) .4677(5) .4019(2) .0607(3) .052(3) Uani
C(10) .3460(5) .3875(2) .1226(3) .051(3) Uani
O .2203(3) .2987(1) .1415(2) .068(2) Uani
As .49669(4) .32769(2) .34355(3) .0315(2) Uani
C(11) .6674(4) .3097(2) .4544(3) .035(2) Uani
C(12) .6869(5) .3398(2) .5429(3) .045(2) Uani
C(13) .8057(5) .3255(2) .6217(3) .053(3) Uani
C(14) .9059(5) .2810(2) .6127(3) .051(3) Uani
C(15) .8913(5) .2515(2) .5252(3) .049(3) Uani
C(16) .7738(5) .2654(2) .4463(3) .044(2) Uani
C(17) .3936(4) .2556(2) .3251(3) .036(2) Uani
C(18) .4813(5) .2149(2) .2808(3) .044(2) Uani
C(19) .4234(5) .1616(2) .2760(3) .053(3) Uani
C(20) .2775(6) .1488(2) .3143(3) .055(3) Uani
C(21) .1869(6) .1888(2) .3549(3) .056(3) Uani
C(22) .2434(5) .2429(2) .3603(3) .044(2) Uani
C(23) .3467(4) .3722(2) .4137(3) .037(2) Uani
C(24) .3111(5) .4248(2) .3795(3) .047(2) Uani
C(25) .2134(6) .4591(2) .4311(3) .065(3) Uani
C(26) .1523(6) .4410(2) .5169(3) .060(3) Uani
C(27) .1867(5) .3888(2) .5512(3) .050(3) Uani
C(28) .2843(5) .3543(2) .5009(3) .042(2) Uani
P .8345(2) .44766(5) -.15989(9) .0522(7) Uani
F(1) .7998(4) .3841(1) -.1432(2) .082(2) Uani
F(2) .9583(3) .4326(1) -.2382(2) .090(2) Uani
F(3) .6871(3) .4490(1) -.2474(2) .090(2) Uani
F(4) .7086(4) .4629(1) -.0808(2) .110(2) Uani
F(5) .9827(4) .4451(1) -.0724(2) .116(3) Uani
F(6) .8678(3) .5104(1) -.1770(2) .087(2) Uani
H(1) .8939 .3473 .3337 .078 Uiso
H(2) .9455 .3661 .1545 .089 Uiso
H(3) .7920 .4544 .1001 .091 Uiso
H(4) .6521 .4898 .2484 .084 Uiso
H(5) .7154 .4229 .3910 .077 Uiso
H(7) .5537 .2761 .1081 .048 Uiso
H(8) .6523 .3530 .0020 .054 Uiso
H(9) .4848 .4379 .0347 .058 Uiso
H(10) .2820 .4122 .1589 .057 Uiso
H(12) .6170 .3711 .5497 .050 Uiso
H(13) .8177 .3468 .6825 .059 Uiso
H(14) .9865 .2705 .6678 .057 Uiso
H(15) .9635 .2207 .5187 .054 Uiso
H(16) .7652 .2444 .3851 .049 Uiso
H(18) .5827 .2239 .2534 .049 Uiso
H(19) .4851 .1336 .2460 .059 Uiso
H(20) .2389 .1116 .3126 .061 Uiso
H(21) .0834 .1796 .3797 .062 Uiso
H(22) .1790 .2709 .3882 .049 Uiso
H(24) .3542 .4377 .3196 .052 Uiso
H(25) .1886 .4955 .4068 .072 Uiso
H(26) .0853 .4649 .5529 .067 Uiso
H(27) .1425 .3762 .6109 .055 Uiso
H(28) .3090 .3180 .5261 .047 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) 36.4(2) no
C(1) Ru C(3) 61.5(2) no
C(1) Ru C(4) 61.8(2) no
C(1) Ru C(5) 37.0(2) no
C(1) Ru C(6) 152.5(2) no
C(1) Ru C(7) 128.7(2) no
C(1) Ru C(8) 127.1(2) no
C(1) Ru C(9) 146.5(2) no
C(1) Ru C(10) 169.8(2) no
C(1) Ru As 87.30(10) no
C(2) Ru C(3) 37.4(2) no
C(2) Ru C(4) 62.3(2) no
C(2) Ru C(5) 61.5(2) no
C(2) Ru C(6) 146.6(2) no
C(2) Ru C(7) 112.8(2) no
C(2) Ru C(8) 94.0(2) no
C(2) Ru C(9) 111.5(2) no
C(2) Ru C(10) 148.0(2) no
C(2) Ru As 121.8(2) no
C(3) Ru C(4) 37.2(2) no
C(3) Ru C(5) 61.4(2) no
C(3) Ru C(6) 142.1(2) no
C(3) Ru C(7) 125.1(2) no
C(3) Ru C(8) 90.7(2) no
C(3) Ru C(9) 86.2(2) no
C(3) Ru C(10) 117.0(2) no
C(3) Ru As 143.00(10) no
C(4) Ru C(5) 36.7(2) no
C(4) Ru C(6) 144.0(2) no
C(4) Ru C(7) 157.7(2) no
C(4) Ru C(8) 121.3(2) no
C(4) Ru C(9) 98.4(2) no
C(4) Ru C(10) 110.3(2) no
C(4) Ru As 112.0(2) no
C(5) Ru C(6) 150.7(2) no
C(5) Ru C(7) 163.1(2) no
C(5) Ru C(8) 151.8(2) no
C(5) Ru C(9) 134.6(2) no
C(5) Ru C(10) 132.8(2) no
C(5) Ru As 81.70(10) no
C(6) Ru C(7) 34.00(10) no
C(6) Ru C(8) 56.60(10) no
C(6) Ru C(9) 56.5(2) no
C(6) Ru C(10) 33.9(2) no
C(6) Ru As 73.94(9) no
C(7) Ru C(8) 36.6(2) no
C(7) Ru C(9) 61.9(2) no
C(7) Ru C(10) 61.0(2) no
C(7) Ru As 89.30(10) no
C(8) Ru C(9) 38.3(2) no
C(8) Ru C(10) 62.1(2) no
C(8) Ru As 125.50(10) no
C(9) Ru C(10) 36.7(2) no
C(9) Ru As 126.10(10) no
C(10) Ru As 90.10(10) no
Ru C(1) C(2) 72.4(3) no
Ru C(1) C(5) 71.1(3) no
C(2) C(1) C(5) 108.7(5) yes
Ru C(2) C(1) 71.2(3) no
Ru C(2) C(3) 70.5(3) no
C(1) C(2) C(3) 107.0(5) yes
Ru C(3) C(2) 72.1(3) no
Ru C(3) C(4) 71.7(3) no
C(2) C(3) C(4) 108.4(5) yes
Ru C(4) C(3) 71.1(3) no
Ru C(4) C(5) 71.2(3) no
C(3) C(4) C(5) 106.9(5) yes
Ru C(5) C(1) 71.9(3) no
Ru C(5) C(4) 72.1(3) no
C(1) C(5) C(4) 109.0(5) yes
Ru C(6) C(7) 59.0(2) no
Ru C(6) C(10) 59.3(2) no
Ru C(6) O 143.6(3) no
C(7) C(6) C(10) 102.6(4) yes
C(7) C(6) O 129.1(4) yes
C(10) C(6) O 128.3(4) yes
Ru C(7) C(6) 87.0(2) no
Ru C(7) C(8) 67.8(2) no
C(6) C(7) C(8) 107.3(4) yes
Ru C(8) C(7) 75.6(2) no
Ru C(8) C(9) 70.7(2) no
C(7) C(8) C(9) 108.3(4) yes
Ru C(9) C(8) 71.0(2) no
Ru C(9) C(10) 76.0(2) no
C(8) C(9) C(10) 108.7(4) yes
Ru C(10) C(6) 86.8(2) no
Ru C(10) C(9) 67.3(2) no
C(6) C(10) C(9) 107.0(4) yes
Ru As C(11) 113.40(10) yes
Ru As C(17) 121.40(10) yes
Ru As C(23) 113.50(10) yes
C(11) As C(17) 98.5(2) yes
C(11) As C(23) 100.80(10) yes
C(17) As C(23) 106.5(2) yes
As C(11) C(12) 121.9(3) no
As C(11) C(16) 120.4(3) no
C(12) C(11) C(16) 117.8(3) no
C(11) C(12) C(13) 121.0(4) no
C(12) C(13) C(14) 119.9(4) no
C(13) C(14) C(15) 119.9(4) no
C(14) C(15) C(16) 120.6(4) no
C(11) C(16) C(15) 120.7(4) no
As C(17) C(18) 117.9(3) no
As C(17) C(22) 122.6(3) no
C(18) C(17) C(22) 119.4(4) no
C(17) C(18) C(19) 120.4(4) no
C(18) C(19) C(20) 119.8(4) no
C(19) C(20) C(21) 120.4(4) no
C(20) C(21) C(22) 120.5(4) no
C(17) C(22) C(21) 119.3(4) no
As C(23) C(24) 118.6(3) no
As C(23) C(28) 122.1(3) no
C(24) C(23) C(28) 119.1(4) no
C(23) C(24) C(25) 120.4(4) no
C(24) C(25) C(26) 120.0(4) no
C(25) C(26) C(27) 119.9(4) no
C(26) C(27) C(28) 120.7(4) no
C(23) C(28) C(27) 119.8(4) no
F(1) P F(2) 89.8(2) no
F(1) P F(3) 89.4(2) no
F(1) P F(4) 90.3(2) no
F(1) P F(5) 89.7(2) no
F(1) P F(6) 178.8(2) no
F(2) P F(3) 89.2(2) no
F(2) P F(4) 179.2(2) no
F(2) P F(5) 89.7(2) no
F(2) P F(6) 89.5(2) no
F(3) P F(4) 90.1(2) no
F(3) P F(5) 178.6(2) no
F(3) P F(6) 89.6(2) no
F(4) P F(5) 91.0(2) no
F(4) P F(6) 90.4(2) no
F(5) P F(6) 91.2(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru C(1) 2.203(4) yes
Ru C(2) 2.218(5) yes
Ru C(3) 2.197(6) yes
Ru C(4) 2.205(5) yes
Ru C(5) 2.193(5) yes
Ru C(6) 2.636(4) yes
Ru C(7) 2.262(4) yes
Ru C(8) 2.163(4) yes
Ru C(9) 2.159(4) yes
Ru C(10) 2.271(4) yes
Ru As 2.5123(6) yes
C(1) C(2) 1.382(8) yes
C(1) C(5) 1.395(8) yes
C(2) C(3) 1.417(9) yes
C(3) C(4) 1.405(8) yes
C(4) C(5) 1.386(7) yes
C(6) C(7) 1.478(6) yes
C(6) C(10) 1.473(7) yes
C(6) O 1.210(5) yes
C(7) C(8) 1.392(6) yes
C(8) C(9) 1.416(6) yes
C(9) C(10) 1.398(6) yes
As C(11) 1.953(3) yes
As C(17) 1.949(4) yes
As C(23) 1.944(4) yes
C(11) C(12) 1.384(5) yes
C(11) C(16) 1.391(6) yes
C(12) C(13) 1.384(5) yes
C(13) C(14) 1.369(7) yes
C(14) C(15) 1.363(6) yes
C(15) C(16) 1.377(5) yes
C(17) C(18) 1.390(6) yes
C(17) C(22) 1.385(5) yes
C(18) C(19) 1.381(6) yes
C(19) C(20) 1.373(7) yes
C(20) C(21) 1.368(7) yes
C(21) C(22) 1.395(6) yes
C(23) C(24) 1.381(6) yes
C(23) C(28) 1.391(5) yes
C(24) C(25) 1.385(6) yes
C(25) C(26) 1.369(7) yes
C(26) C(27) 1.371(7) yes
C(27) C(28) 1.378(6) yes
P F(1) 1.594(3) yes
P F(2) 1.578(3) yes
P F(3) 1.578(3) yes
P F(4) 1.581(4) yes
P F(5) 1.567(3) yes
P F(6) 1.578(3) yes
