#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (Fri 19 de Feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001452.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_2001452
loop_
_publ_author_name
'McCormick, F. B.'
'Gleason, W. B.'
_publ_section_title
;
 Structure of tri-\m-chloro-bis[(\h^6^-benzene)ruthenium(II)]
 hexafluoroarsenate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1493
_journal_page_last               1496
_journal_paper_doi               10.1107/S0108270193001490
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 H12 As Cl3 F6 Ru2'
_chemical_formula_weight         653.64
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 101.56(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.538(3)
_cell_length_b                   19.210(4)
_cell_length_c                   8.686(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1722.7(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6221
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.15
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.52
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.1
_refine_diff_density_min         -1.1
_refine_ls_extinction_coef       5.42E-7(2)
_refine_ls_extinction_method     Secondary
_refine_ls_goodness_of_fit_obs   2.15
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2449
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          2449
_reflns_number_total             3013
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            st1045.cif
_cod_data_source_block           st1045a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1722.7
_cod_database_code               2001452
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru(1) .63828(3) .13014(2) .20824(5)
Ru(2) .36766(3) .11832(2) .33749(5)
As 1.01526(5) .12541(2) .77784(6)
Cl(1) .46670(10) .04418(7) .1697(2)
Cl(2) .45200(10) .20586(7) .1846(2)
Cl(3) .59230(10) .12301(7) .4719(2)
F(1) .8522(3) .1280(2) .7090(5)
F(2) 1.1780(3) .1222(2) .8469(5)
F(3) .9981(4) .1841(2) .9200(4)
F(4) 1.0301(3) .0669(2) .6339(4)
F(5) .9930(4) .0581(2) .8979(4)
F(6) 1.0350(4) .1922(2) .6555(4)
C(1) .8371(5) .1658(4) .2841(7)
C(2) .7713(5) .2085(3) .1604(7)
C(3) .7082(6) .1797(3) .0211(7)
C(4) .7068(6) .1080(3) -.0014(8)
C(5) .7720(5) .0647(3) .1156(7)
C(6) .8362(5) .0925(4) .2588(8)
C(7) .2943(5) .1408(3) .5465(6)
C(8) .2313(5) .1837(3) .4263(7)
C(9) .1687(5) .1553(3) .2812(7)
C(10) .1693(5) .0824(3) .2588(6)
C(11) .2330(5) .0391(3) .3829(6)
C(12) .2942(5) .0684(3) .5232(6)
H(1) .8804 .1854 .3807
H(2) .7707 .2575 .1739
H(3) .6649 .2091 -.0607
H(4) .6609 .0887 -.0972
H(5) .7730 .0158 .0984
H(6) .8793 .0624 .3394
H(7) .3370 .1602 .6436
H(8) .2304 .2326 .4420
H(9) .1264 .1849 .1991
H(10) .1275 .0625 .1616
H(11) .2335 -.0099 .3693
H(12) .3370 .0391 .6055
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
Cl(1) Ru(1) Cl(2) 80.11(5) yes
Cl(1) Ru(1) Cl(3) 78.93(4) yes
Cl(2) Ru(1) Cl(3) 78.92(4) yes
Cl(1) Ru(2) Cl(2) 80.06(4) yes
Cl(1) Ru(2) Cl(3) 79.32(4) yes
Cl(2) Ru(2) Cl(3) 78.62(4) yes
Ru(1) Cl(1) Ru(2) 85.16(3) yes
Ru(1) Cl(2) Ru(2) 85.21(3) yes
Ru(1) Cl(3) Ru(2) 84.74(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) C(1) 2.177(4) yes
Ru(1) C(2) 2.153(4) yes
Ru(1) C(3) 2.138(4) yes
Ru(1) C(4) 2.132(4) yes
Ru(1) C(5) 2.160(4) yes
Ru(1) C(6) 2.168(4) yes
Ru(2) C(7) 2.154(4) yes
Ru(2) C(8) 2.163(4) yes
Ru(2) C(9) 2.175(4) yes
Ru(2) C(10) 2.178(4) yes
Ru(2) C(11) 2.170(3) yes
Ru(2) C(12) 2.149(4) yes
Ru(1) Cl(1) 2.4221(9) yes
Ru(1) Cl(2) 2.4190(10) yes
Ru(1) Cl(3) 2.438(2) yes
As F(1) 1.703(3) yes
As F(3) 1.708(2) yes
As F(5) 1.707(2) yes
Ru(2) Cl(1) 2.4190(10) yes
Ru(2) Cl(2) 2.4200(10) yes
Ru(2) Cl(3) 2.4220(10) yes
C(1) C(2) 1.418(7) yes
C(1) C(6) 1.426(8) yes
C(2) C(3) 1.375(7) yes
C(3) C(4) 1.390(6) yes
C(4) C(5) 1.385(7) yes
C(5) C(6) 1.397(8) yes
C(7) C(8) 1.390(7) yes
C(7) C(12) 1.406(6) yes
C(8) C(9) 1.409(7) yes
C(9) C(10) 1.416(7) yes
C(10) C(11) 1.418(6) yes
C(11) C(12) 1.379(6) yes
As F(2) 1.701(3) yes
As F(4) 1.711(2) yes
As F(6) 1.705(2) yes
