#------------------------------------------------------------------------------
#$Date: 2017-01-27 12:56:22 +0100 (vie 27 de ene de 2017) $
#$Revision: 191022 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003354.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_2003354
loop_
_publ_author_name
'Capper, G.'
'Davies, D. L.'
'Fawcett, J.'
'Russell, D. R.'
_publ_section_title
;
 [(η⁶-C₆H₃Me₃)Ru(D-pen)]₂Cl₂.4H₂O
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              578
_journal_page_last               580
_journal_paper_doi               10.1107/S0108270194010218
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C28 H50 Cl2 N2 O8 Ru2 S2'
_chemical_formula_sum            'C28 H50 Cl2 N2 O8 Ru2 S2'
_chemical_formula_weight         881.91
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'SHELXTL (Sheldrick, 1991)'
_cell_angle_alpha                90.
_cell_angle_beta                 118.9(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.060(2)
_cell_length_b                   19.793(4)
_cell_length_c                   10.251(2)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    20
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4
_cell_volume                     1787.0(18)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4882
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.04
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       block
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.83
_refine_diff_density_min         1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_number_parameters     396
_refine_ls_number_reflns         3882
_refine_ls_R_factor_obs          0.0406
_refine_ls_shift/esd_max         0.141
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.00156F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0434
_reflns_number_observed          3882
_reflns_number_total             3947
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hu1111.cif
_cod_data_source_block           hu1111a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-27

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00156F^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) +
0.00156F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1787.0(10)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003354
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,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
_atom_site_attached_hydrogens
Ru(1) .1653(1) .1859(1) -.0123(1) .021(1) 0
Ru(2) .1710(1) 0 .0082(1) .021(1) 0
S(1) .0820(2) .0914(2) -.1678(2) .023(1) 0
S(2) .2440(2) .0953(2) .1641(2) .023(1) 0
N(1) .3379(6) .1838(3) -.0770(5) .025(2) 2
C(1) .3372(8) .1305(4) -.1753(7) .027(3) 0
C(2) .4177(11) .1583(5) -.2593(10) .044(4) 0
O(1) .4895(9) .1151(4) -.2995(8) .057(3) 0
O(2) .4094(9) .2168(4) -.2901(9) .064(4) 0
C(3) .1765(8) .1058(4) -.2823(7) .032(3) 0
C(4) .1735(10) .0386(5) -.3578(9) .041(4) 0
C(5) .0832(10) .1601(5) -.3988(8) .041(3) 0
N(2) .4091(6) .0003(3) .0776(5) .026(2) 2
C(6) .5087(7) .0549(4) .1757(7) .027(2) 0
C(7) .6672(9) .0253(5) .2625(9) .041(3) 0
O(3) .6890(7) -.0338(4) .2962(8) .058(3) 0
O(4) .7815(6) .0686(4) .3064(8) .058(3) 0
C(8) .4495(7) .0799(3) .2804(7) .024(3) 0
C(9) .5236(10) .1467(5) .3568(9) .046(4) 0
C(10) .4669(10) .0279(5) .3968(8) .041(3) 0
C(11) .2052(10) .2802(5) .1226(10) .039(3) 0
C(12) .1773(12) .2980(5) -.0254(12) .047(5) 0
C(13) .0420(12) .2767(5) -.1461(11) .044(4) 0
C(14) -.0629(9) .2363(5) -.1314(9) .037(3) 0
C(15) -.0303(11) .2168(5) .0135(11) .045(4) 0
C(16) .1007(12) .2418(6) .1374(10) .049(4) 0
C(17) .2928(15) .3384(7) -.0455(18) .080(7) 0
C(18) -.2038(11) .2126(7) -.2669(12) .068(5) 0
C(19) .1222(18) .2224(8) .2870(13) .085(7) 0
C(21) .0616(10) -.0479(5) .1283(9) .038(3) 0
C(22) -.0488(9) -.0275(5) -.0146(9) .039(3) 0
C(23) -.0441(11) -.0507(6) -.1425(10) .048(4) 0
C(24) .0690(12) -.0903(5) -.1303(10) .040(4) 0
C(25) .1853(10) -.1106(6) .0110(9) .038(4) 0
C(26) .1762(11) -.0884(5) .1373(10) .041(4) 0
C(27) .0582(14) -.0250(7) .2639(12) .066(6) 0
C(28) -.1757(11) -.0290(8) -.2916(11) .072(5) 0
C(29) .3164(14) -.1522(8) .0254(16) .074(7) 0
Cl(1) .7013(3) .1948(2) .1479(3) .063(1) 0
Cl(2) .5501(3) -.0149(2) -.1469(3) .064(1) 0
O(5) .4318(12) .3342(7) .5649(14) .111(7) 2
O(6) .1312(14) .3553(7) .5493(15) .125(8) 2
O(7) .8359(12) .3074(7) .4140(4) .111(7) 2
O(8) .5919(18) .3759(8) .4177(15) .126(9) 2
H(1) .3904 .0922 -.1182 .060 0
H(4A) .2312 .0058 -.2842 .060 0
H(4B) .2154 .0447 -.4225 .060 0
H(4C) .0714 .0236 -.4138 .060 0
H(5A) .0869 .2014 -.3498 .060 0
H(5B) -.0193 .1456 -.4549 .060 0
H(5C) .1247 .1667 -.4637 .060 0
H(6) .5094 .0928 .1192 .060 0
H(9A) .5117 .1789 .2833 .060 0
H(9B) .6286 .1396 .4226 .060 0
H(9C) .4765 .1631 .4116 .060 0
H(10A) .4204 -.0133 .3485 .060 0
H(10B) .4196 .0439 .4517 .060 0
H(10C) .5717 .0203 .4627 .060 0
H(11) .2947 .2951 .2081 .060 0
H(13) .0204 .2899 -.2435 .060 0
H(15) -.0975 .1876 .0271 .060 0
H(17A) .3764 .3485 .0495 .060 0
H(17B) .2482 .3793 -.0964 .060 0
H(17C) .3272 .3128 -.1018 .060 0
H(18A) -.2629 .1856 -.2375 .060 0
H(18B) -.1758 .1866 -.3277 .060 0
H(18C) -.2617 .2506 -.3216 .060 0
H(19A) .2133 .2420 .3622 .060 0
H(19B) .1282 .1746 .2972 .060 0
H(19C) .0385 .2384 .2969 .060 0
H(22) -.1276 .0023 -.0254 .060 0
H(24) .0709 -.1057 -.2171 .060 0
H(26) .2532 -.1022 .2331 .060 0
H(27A) -.0286 .0026 .2366 .060 0
H(27B) .1474 .0003 .3243 .060 0
H(27C) .0538 -.0631 .3180 .060 0
H(28A) -.1613 -.0472 -.3697 .060 0
H(28B) -.1788 .0189 -.2981 .060 0
H(28C) -.2686 -.0452 -.3006 .060 0
H(29A) .3839 -.1609 .1278 .060 0
H(29B) .3689 -.1287 -.0167 .060 0
H(29C) .2788 -.1938 -.0257 .060 0
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
S(1) Ru(1) S(2) 78.10(10) yes
S(2) Ru(1) N(1) 101.5(2) yes
S(1) Ru(2) N(2) 101.4(2) yes
Ru(1) S(1) Ru(2) 102.10(10) yes
Ru(2) S(1) C(3) 118.2(3) yes
Ru(1) S(2) C(8) 118.0(3) yes
Ru(1) N(1) C(1) 119.7(5) yes
N(1) C(1) C(3) 112.1(7) yes
C(1) C(2) O(1) 117.5(9) yes
O(1) C(2) O(2) 122.0(12) yes
S(1) C(3) C(4) 107.2(7) yes
S(1) C(3) C(5) 106.9(6) yes
C(4) C(3) C(5) 111.0(6) yes
N(2) C(6) C(7) 106.8(6) yes
C(7) C(6) C(8) 111.5(6) yes
C(6) C(7) O(4) 116.2(8) yes
S(2) C(8) C(6) 107.0(4) yes
C(6) C(8) C(9) 112.2(7) yes
C(6) C(8) C(10) 113.1(6) yes
Ru(1) C(11) C(12) 70.7(6) yes
S(1) Ru(1) N(1) 81.4(2) yes
S(1) Ru(2) S(2) 77.70(10) yes
S(2) Ru(2) N(2) 80.8(2) yes
Ru(1) S(1) C(3) 100.6(3) yes
Ru(1) S(2) Ru(2) 102.00(10) yes
Ru(2) S(2) C(8) 101.1(2) yes
N(1) C(1) C(2) 107.5(7) yes
C(2) C(1) C(3) 111.9(6) yes
C(1) C(2) O(2) 120.4(11) yes
S(1) C(3) C(1) 106.4(5) yes
C(1) C(3) C(4) 113.3(7) yes
C(1) C(3) C(5) 111.6(7) yes
Ru(2) N(2) C(6) 120.4(5) yes
N(2) C(6) C(8) 110.2(6) yes
C(6) C(7) O(3) 122.3(8) yes
O(3) C(7) O(4) 121.4(7) yes
S(2) C(8) C(9) 107.7(5) yes
S(2) C(8) C(10) 106.6(6) yes
C(9) C(8) C(10) 109.9(6) yes
S(2) Ru(1) C(11) 105.2(2) no
S(1) Ru(1) C(12) 140.2(3) no
N(1) Ru(1) C(12) 85.7(4) no
S(1) Ru(1) C(13) 108.4(2) no
N(1) Ru(1) C(13) 96.8(4) no
C(12) Ru(1) C(13) 36.3(3) no
S(2) Ru(1) C(14) 128.4(3) no
C(11) Ru(1) C(14) 78.3(3) no
C(13) Ru(1) C(14) 36.1(4) no
S(2) Ru(1) C(15) 96.1(3) no
C(11) Ru(1) C(15) 66.2(4) no
C(13 Ru(1) C(15) 65.6(5) no
S(1) Ru(1) C(16) 137.7(3) no
N(1) Ru(1) C(16) 140.7(3) no
C(12) Ru(1) C(16) 65.8(5) no
C(14) Ru(1) C(16) 65.9(3) no
S(2) Ru(2) C(21) 92.4(3) no
S(1) Ru(2) C(22) 96.7(2) no
N(2) Ru(2) C(22) 161.8(3) no
S(1) Ru(2) C(23) 86.2(3) no
N(2) Ru(2) C(23) 142.8(4) no
C(22) Ru(2) C(23) 37.6(4) no
S(2) Ru(2) C(24) 170.0(3) no
C(21) Ru(2) C(24) 79.0(4) no
C(23) Ru(2) C(24) 35.3(4) no
S(2) Ru(2) C(25) 142.7(2) no
C(21) Ru(2) C(25) 67.2(4) no
C(23) Ru(2) C(25) 65.8(3) no
S(1) Ru(2) C(26) 162.1(3) no
N(2) Ru(2) C(26) 96.1(3) no
C(22) Ru(2) C(26) 65.8(4) no
C(24) Ru(2) C(26) 66.9(4) no
C(12) C(11) C(16) 118.9(8) no
Ru(1) C(12) C(13) 72.1(6) no
Ru(1) C(12) C(17) 127.2(9) no
S(1) Ru(1) C(11) 170.7(3) no
N(1) Ru(1) C(11) 106.1(3) no
S(2) Ru(1) C(12) 141.6(3) no
C(11) Ru(1) C(12) 37.8(4) no
S(2) Ru(1) C(13) 161.4(4) no
C(11) Ru(1) C(13) 65.8(3) no
S(1) Ru(1) C(14) 92.9(3) no
N(1) Ru(1) C(14) 127.6(3) no
C(12) Ru(1) C(14) 66.2(4) no
S(1) Ru(1) C(15) 105.0(3) no
N(1) Ru(1) C(15) 162.2(3) no
C(12) Ru(1) C(15) 78.9(4) no
C(14) Ru(1) C(15) 37.0(4) no
S(2) Ru(1) C(16) 87.2(3) no
C(11) Ru(1) C(16) 35.5(4) no
C(13) Ru(1) C(16) 76.3(4) no
C(15) Ru(1) C(16) 37.0(3) no
S(1) Ru(2) C(21) 129.3(2) no
N(2) Ru(2) C(21) 126.2(3) no
S(2) Ru(2) C(22) 103.9(3) no
C(21) Ru(2) C(22) 37.2(3) no
S(2) Ru(2) C(23) 136.2(3) no
C(21) Ru(2) C(23) 67.1(4) no
S(1) Ru(2) C(24) 103.8(2) no
N(2) Ru(2) C(24) 108.3(4) no
C(22) Ru(2) C(24) 66.1(4) no
S(1) Ru(2) C(25) 139.5(2) no
N(2) Ru(2) C(25) 86.7(3) no
C(22) Ru(2) C(25) 79.0(4) no
C(24) Ru(2) C(25) 37.4(3) no
S(2) Ru(2) C(26) 108.9(3) no
C(21) Ru(2) C(26) 36.2(4) no
C(23) Ru(2) C(26) 77.7(3) no
C(25) Ru(2) C(26) 37.7(4) no
Ru(1) C(11) C(16) 71.7(6) no
Ru(1) C(12) C(11) 71.5(6) no
C(11) C(12) C(13) 118.0(11) no
C(11) C(12) C(17) 120.1(9) no
C(13) C(12) C(17) 121.9(12) no
Ru(1) C(13) C(14) 72.3(5) no
Ru(1) C(14) C(13) 71.6(5) no
C(13) C(14) C(15) 118.0(7) no
C(13) C(14) C(18) 120.4(9) no
Ru(1) C(15) C(14) 73.4(7) no
C(14) C(15) C(16) 119.6(11) no
Ru(1) C(16) C(15) 70.2(7) no
Ru(1) C(16) C(19) 129.4(9) no
C(15) C(16) C(19) 116.4(12) no
Ru(2) C(21) C(26) 70.2(7) no
Ru(2) C(21) C(27) 129.3(8) no
C(26) C(21) C(27) 121.2(8) no
Ru(2) C(22) C(23) 72.0(6) no
Ru(2) C(23) C(22) 70.4(5) no
C(22) C(23) C(24) 120.9(8) no
C(22) C(23) C(28) 116.0(10) no
Ru(2) C(24) C(23) 72.2(6) no
C(23) C(24) C(25) 120.6(10) no
Ru(2) C(25) C(26) 70.7(6) no
Ru(2) C(25) C(29) 126.7(9) no
C(26) C(25) C(29) 121.6(8) no
Ru(2) C(26) C(25) 71.7(6) no
Ru(1) C(13) C(12) 71.6(6) no
C(12) C(13) C(14) 123.1(10) no
Ru(1) C(14) C(15) 69.5(6) no
Ru(1) C(14) C(18) 128.6(8) no
C(15) C(14) C(18) 121.5(10) no
Ru(1) C(15) C(16) 72.7(7) no
Ru(1) C(16) C(11) 72.7(7) no
C(11) C(16) C(15) 122.1(10) no
C(11) C(16) C(19) 121.4(9) no
Ru(2) C(21) C(22) 69.7(6) no
C(22) C(21) C(26) 117.1(10) no
C(22) C(21) C(27) 121.7(10) no
Ru(2) C(22) C(21) 73.1(6) no
C(21) C(22) C(23) 120.7(9) no
Ru(2) C(23) C(24) 72.4(6) no
Ru(2) C(23) C(28) 131.2(9) no
C(24) C(23) C(28) 123.1(10) no
Ru(2) C(24) C(25) 70.9(6) no
Ru(2) C(25) C(24) 71.6(6) no
C(24) C(25) C(26) 117.6(10) no
C(24) C(25) C(29) 120.7(11) no
Ru(2) C(26) C(21) 73.6(6) no
C(21) C(26) C(25) 123.1(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) S(1) 2.335(3) yes
Ru(1) N(1) 2.138(7) yes
Ru(1) C(12) 2.230(11) yes
Ru(1) C(14) 2.247(8) yes
Ru(1) C(16) 2.228(13) yes
Ru(2) S(2) 2.348(3) yes
Ru(2) C(21) 2.222(11) yes
Ru(2) C(23) 2.200(9) yes
Ru(2) C(25) 2.193(11) yes
S(1) C(3) 1.855(9) yes
N(1) C(1) 1.458(10) yes
C(1) C(3) 1.530(9) yes
C(2) O(2) 1.194(14) yes
(3) C(5) 1.542(11) yes
C(6) C(7) 1.518(10) yes
C(7) O(3) 1.209(13) yes
C(8) C(9) 1.534(11) yes
Ru(1) S(2) 2.394(2) yes
Ru(1) C(11) 2.240(10) yes
Ru(1) C(13) 2.237(9) yes
Ru(1) C(15) 2.196(13) yes
Ru(2) S(1) 2.401(2) yes
Ru(2) N(2) 2.144(6) yes
Ru(2) C(22) 2.178(10) yes
Ru(2) C(24) 2.202(10) yes
Ru(2) C(26) 2.180(10) yes
S(2) C(8) 1.845(6) yes
C(1) C(2) 1.540(15) yes
C(2) O(1) 1.308(15) yes
C(3) C(4) 1.531(13) yes
N(2) C(6) 1.485(9) yes
C(6) C(8) 1.539(12) yes
C(7) O(4) 1.327(11) yes
C(8) C(10) 1.521(12) yes
C(11) C(12) 1.447(16) no
C(12) C(13) 1.390(12) no
C(13) C(14) 1.389(16) no
C(14) C(18) 1.502(12) no
C(16) C(19) 1.492(19) no
C(21) C(26) 1.370(15) no
C(22) C(23) 1.411(16) no
C(23) C(28) 1.522(12) no
C(25) C(26) 1.411(16) no
C(11) C(16) 1.364(17) no
C(12) C(17) 1.51(2) no
C(14) C(15) 1.411(15) no
C(15) C(16) 1.405(12) no
C(21) C(22) 1.403(11) no
C(21) C(27) 1.479(18) no
C(23) C(24) 1.337(17) no
C(24) C(25) 1.411(11) no
C(25) C(29) 1.500(19) no
