#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003462.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_2003462
loop_
_publ_author_name
'Ghosh, P.'
'Pramanik, A.'
_publ_section_title
;
 Tetrachloropentakis(dimethyl sulfoxide)diruthenium(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              824
_journal_page_last               825
_journal_paper_doi               10.1107/S0108270194012448
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_sum            'C10 H30 Cl4 O5 Ru2 S5'
_chemical_formula_weight         734.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 109.83(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.095(7)
_cell_length_b                   15.692(8)
_cell_length_c                   15.173(7)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    295
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     2485(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5045
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.08
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3016
_refine_ls_R_factor_obs          0.0548
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0001F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0631
_reflns_number_observed          3016
_reflns_number_total             4278
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            jz1006.cif
_cod_data_source_block           jz1006a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0001F^2^]' 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)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003462
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ru(1) 1.1315(1) .1159(1) .3002(1) .028(1)
Ru(2) .8836(1) -.0082(1) .2250(1) .027(1)
Cl(1) 1.2465(3) .1669(2) .2029(2) .047(1)
Cl(2) 1.0001(2) .0506(2) .3805(2) .032(1)
Cl(3) 1.1010(2) -.0256(2) .2215(2) .034(1)
Cl(4) .9191(2) .1376(2) .1774(2) .037(1)
S(1) 1.1268(3) .2441(2) .3630(2) .035(1)
S(2) 1.3171(2) .0757(2) .4064(2) .035(1)
S(3) .7985(3) -.0597(2) .0768(2) .036(1)
S(4) .6848(2) .0261(2) .2261(2) .036(1)
S(5) .8849(3) -.1382(2) .2920(2) .034(1)
O(1) 1.2232(8) .2675(5) .4535(6) .058(3)
O(2) 1.3137(8) .0351(6) .4927(5) .050(3)
O(3) .6631(7) -.0845(6) .0427(6) .054(3)
O(4) .5945(7) -.0428(5) .2260(6) .048(3)
O(5) .8319(9) -.2122(5) .2319(5) .051(3)
C(1) 1.1260(14) .3264(8) .2825(11) .060(6)
C(2) .9776(12) .2634(8) .3756(9) .048(5)
C(3) 1.4380(11) .1551(9) .4377(9) .052(5)
C(4) 1.3958(11) .0011(8) .3554(8) .047(4)
C(5) .8183(13) .0145(8) -.0061(8) .049(4)
C(6) .8880(13) -.1479(8) .0556(9) .051(5)
C(7) .6027(11) .0946(8) .1328(10) .055(5)
C(8) .6925(11) .0935(7) .3220(9) .048(5)
C(9) 1.0454(12) -.1670(8) .3611(10) .056(5)
C(10) .8147(13) -.1362(7) .3811(8) .049(5)
H(1A) 1.1239 .3807 .3111 .080
H(1B) 1.2016 .3226 .2654 .080
H(1C) 1.0515 .3204 .2274 .080
H(2A) .9779 .3188 .4026 .080
H(2B) .9120 .2611 .3151 .080
H(2C) .9613 .2209 .4156 .080
H(3A) 1.5139 .1323 .4834 .080
H(3B) 1.4571 .1726 .3832 .080
H(3C) 1.4087 .2033 .4637 .080
H(4A) 1.4757 -.0164 .4008 .080
H(4B) 1.3415 -.0477 .3343 .080
H(4C) 1.4114 .0273 .3031 .080
H(5A) .7819 -.0083 -.0683 .080
H(5B) .7763 .0670 -.0019 .080
H(5C) .9081 .0247 .0075 .080
H(6A) .8491 -.1677 -.0076 .080
H(6B) .9740 -.1296 .0650 .080
H(6C) .8895 -.1934 .0983 .080
H(7A) .5195 .1077 .1355 .080
H(7B) .6507 .1464 .1375 .080
H(7C) .5935 .0670 .0744 .080
H(8A) .6072 .1067 .3203 .080
H(8B) .7378 .0647 .3795 .080
H(8C) .7365 .1453 .3181 .080
H(9A) 1.0458 -.2217 .3893 .080
H(9B) 1.0976 -.1690 .3220 .080
H(9C) 1.0789 -.1249 .4092 .080
H(10A) .8178 -.1924 .4069 .080
H(10B) .8619 -.0976 .4295 .080
H(10C) .7272 -.1178 .3555 .080
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) 171.90(10) yes
Cl(1) Ru(1) Cl(3) 90.90(10) yes
Cl(1) Ru(1) Cl(4) 93.50(10) yes
Cl(1) Ru(1) S(1) 93.20(10) yes
Cl(1) Ru(1) S(2) 89.20(10) yes
Cl(2) Ru(1) Cl(3) 81.80(10) yes
Cl(2) Ru(1) Cl(4) 81.70(10) yes
Cl(2) Ru(1) S(1) 93.50(10) yes
Cl(2) Ru(1) S(2) 94.70(10) yes
Cl(3) Ru(1) Cl(4) 79.80(10) yes
Cl(3) Ru(1) S(1) 171.40(10) yes
Cl(3) Ru(1) S(2) 92.10(10) yes
Cl(4) Ru(1) S(1) 92.50(10) yes
Cl(4) Ru(1) S(2) 171.50(10) yes
S(1) Ru(1) S(2) 95.50(10) yes
Cl(2) Ru(2) Cl(3) 82.00(10) yes
Cl(2) Ru(2) Cl(4) 81.30(10) yes
Cl(2) Ru(2) S(3) 172.80(10) yes
Cl(2) Ru(2) S(4) 95.70(10) yes
Cl(2) Ru(2) S(5) 89.20(10) yes
Cl(3) Ru(2) Cl(4) 80.90(10) yes
Cl(3) Ru(2) S(3) 91.20(10) yes
Cl(3) Ru(2) S(4) 172.70(10) yes
Cl(3) Ru(2) S(5) 93.00(10) yes
Cl(4) Ru(2) S(3) 95.40(10) yes
Cl(4) Ru(2) S(4) 92.00(10) yes
Cl(4) Ru(2) S(5) 169.30(10) yes
S(3) Ru(2) S(4) 90.70(10) yes
S(3) Ru(2) S(5) 93.50(10) yes
S(4) Ru(2) S(5) 93.90(10) yes
Ru(1) Cl(2) Ru(2) 83.40(10) no
Ru(1) Cl(4) Ru(2) 81.90(10) no
Ru(1) S(1) C(1) 110.9(5) no
Ru(1) S(1) C(2) 111.2(4) no
C(1) S(1) C(2) 99.5(7) no
Ru(1) S(2) C(3) 115.1(4) no
Ru(1) S(2) C(4) 109.8(3) no
C(3) S(2) C(4) 98.0(6) no
Ru(2) S(3) C(5) 110.9(4) no
Ru(2) S(3) C(6) 112.5(4) no
C(5) S(3) C(6) 99.7(7) no
Ru(2) S(4) C(7) 112.1(5) no
Ru(2) S(4) C(8) 111.7(4) no
C(7) S(4) C(8) 99.3(6) no
Ru(2) S(5) C(9) 110.0(5) no
Ru(2) S(5) C(10) 112.7(4) no
C(9) S(5) C(10) 99.5(6) no
Ru(1) Cl(3) Ru(2) 82.20(10) no
Ru(1) S(1) O(1) 120.5(4) no
O(1) S(1) C(1) 107.0(6) no
O(1) S(1) C(2) 105.6(6) no
Ru(1) S(2) O(2) 118.0(4) no
O(2) S(2) C(3) 108.2(5) no
O(2) S(2) C(4) 105.4(5) no
Ru(2) S(3) O(3) 118.4(4) no
O(3) S(3) C(5) 106.3(5) no
O(3) S(3) C(6) 107.1(6) no
Ru(2) S(4) O(4) 119.1(3) no
O(4) S(4) C(7) 106.3(5) no
O(4) S(4) C(8) 106.3(6) no
Ru(2) S(5) O(5) 119.3(3) no
O(5) S(5) C(9) 105.9(5) no
O(5) S(5) C(10) 107.4(6) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) Cl(1) 2.394(4) yes
Ru(1) Cl(2) 2.421(3) yes
Ru(1) Cl(3) 2.490(3) yes
Ru(1) Cl(4) 2.483(3) yes
Ru(1) S(1) 2.234(3) yes
Ru(1) S(2) 2.232(3) yes
Ru(2) Cl(2) 2.454(3) yes
Ru(2) Cl(3) 2.446(3) yes
Ru(2) Cl(4) 2.470(3) yes
Ru(2) S(3) 2.271(3) yes
Ru(2) S(4) 2.276(3) yes
Ru(2) S(5) 2.277(3) yes
S(1) O(1) 1.473(8) no
S(1) C(2) 1.755(14) no
S(2) C(3) 1.774(13) no
S(3) O(3) 1.466(8) no
S(3) C(6) 1.795(14) no
S(4) C(7) 1.765(13) no
S(5) O(5) 1.471(8) no
S(5) C(10) 1.774(16) no
S(1) C(1) 1.775(15) no
S(2) O(2) 1.469(9) no
S(2) C(4) 1.786(14) no
S(3) C(5) 1.782(13) no
S(4) O(4) 1.474(8) no
S(4) C(8) 1.777(14) no
S(5) C(9) 1.791(12) no
