#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/19/2101922.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_2101922
loop_
_publ_author_name
'Bartczak, T. J.'
'Rachlewicz, K.'
'Latos-Grażynski, L.'
_publ_section_title
;
 Crystal and Molecular Structure of
 Thiocarbonyl-ethoxo(tetraphenylporphyrinato)ruthenium(II),
 [Ru(TPP)(CS)(HOC₂H₅)]. A Case of
 Centrosymmetric--Noncentrosymmetric Ambiguity
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              767
_journal_page_last               772
_journal_paper_doi               10.1107/S0108768197003789
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C47 H34 N4 O Ru S'
_chemical_formula_weight         803.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                77.53(2)
_cell_angle_beta                 73.170(10)
_cell_angle_gamma                69.85(3)
_cell_formula_units_Z            2
_cell_length_a                   10.607(3)
_cell_length_b                   11.308(5)
_cell_length_c                   17.699(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_max      10
_cell_measurement_theta_min      5
_cell_volume                     1891.6(11)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       2θ-θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9540
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        2
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      1.39
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.83
_refine_ls_goodness_of_fit_obs   2.28
_refine_ls_hydrogen_treatment    riding
_refine_ls_number_parameters     477
_refine_ls_R_factor_all          0.1840
_refine_ls_R_factor_obs          0.0938
_refine_ls_shift/esd_max         0.64
_refine_ls_shift/esd_mean        0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[σ²(F) + 0.00049F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1283
_refine_ls_wR_factor_obs         0.0984
_reflns_number_observed          4610
_reflns_number_total             9429
_reflns_observed_criterion       F>5sigma(F)
_cod_data_source_file            mu0320.cif
_cod_data_source_block           rumoce
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F) + 0.00049F^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) +
0.00049F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1891.6(10)
_cod_database_code               2101922
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_occupancy
S(1) .8313(7) -.0087(10) -.0052(5) .092(4) 0.5
C(45) .681(3) .003(2) -.0044(12) .034(6) 0.5
Ru(1) .5000 .0 .0 .0550(10) 1.0
O(1) .304(2) -.0295(19) .0112(12) .071(7) 0.5
C(46) .200(5) .051(5) -.001(3) .16(2) 0.5
C(47) .169(3) .094(2) -.0834(14) .092(7) 0.5
N(21) .4134(7) .1420(5) .0707(4) .042(3) 1.0
N(22) .5215(7) -.1309(6) .0991(4) .044(3) 1.0
C(1) .3625(9) .2717(7) .0456(5) .047(4) 1.0
C(2) .3070(9) .3380(8) .1132(6) .056(4) 1.0
C(3) .3233(9) .2519(8) .1790(6) .057(4) 1.0
C(4) .3938(9) .1291(8) .1503(5) .049(4) 1.0
C(5) .4261(9) .0137(8) .2019(5) .047(4) 1.0
C(22) .4641(7) .0855(6) .3140(4) .072(5) 1.0
C(23) .4344 .0982 .3945 .093(7) 1.0
C(24) .3376 .0458 .4495 .094(7) 1.0
C(25) .2704 -.0194 .4240 .081(6) 1.0
C(26) .3000 -.0321 .3435 .066(5) 1.0
C(21) .3969 .0203 .2885 .050(4) 1.0
C(6) .4842(9) -.1068(8) .1762(5) .048(4) 1.0
C(7) .5277(10) -.2237(8) .2275(6) .062(5) 1.0
C(8) .5824(11) -.3168(9) .1803(6) .065(5) 1.0
C(9) .5795(8) -.2605(7) .0988(5) .045(4) 1.0
C(10) .6333(9) -.3226(7) .0340(5) .048(4) 1.0
C(28) .6160(5) -.5483(5) .0637(4) .063(5) 1.0
C(29) .6772 -.6795 .0750 .072(5) 1.0
C(30) .8188 -.7292 .0702 .097(7) 1.0
C(31) .8993 -.6477 .0541 .161(11) 1.0
C(32) .8381 -.5165 .0428 .145(10) 1.0
C(27) .6964 -.4668 .0476 .052(4) 1.0
S(2) .6457(9) .7452(7) .4131(5) .082(4) 0.5
C(145) .573(5) .641(4) .451(3) .040(11) 0.5
Ru(2) .5000 .5000 .5000 .0680(10) 1.0
O(2) .444(5) .336(4) .566(3) .095(16) 0.5
C(146) .320(6) .326(4) .561(3) .27(4) 0.5
C(147) .283(4) .224(3) .616(2) .148(16) 0.5
N(121) .3029(7) .6114(7) .4985(5) .056(3) 1.0
N(122) .5172(8) .4457(7) .3941(4) .057(4) 1.0
C(101) .2108(10) .6886(8) .5558(5) .059(4) 1.0
C(102) .0822(10) .7509(9) .5337(6) .063(5) 1.0
C(103) .0934(11) .7114(10) .4643(6) .069(5) 1.0
C(104) .2330(10) .6258(8) .4413(6) .055(4) 1.0
C(105) .2819(10) .5651(8) .3732(5) .057(4) 1.0
C(122) .2100(7) .6564(7) .2451(5) .077(6) 1.0
C(123) .1251 .6710 .1944 .096(7) 1.0
C(124) .0180 .6163 .2191 .117(10) 1.0
C(125) -.0043 .5470 .2945 .129(11) 1.0
C(126) .0805 .5324 .3453 .103(8) 1.0
C(121) .1877 .5871 .3206 .069(5) 1.0
C(106) .4180(11) .4815(8) .3518(5) .057(5) 1.0
C(107) .4699(11) .4171(8) .2828(6) .058(5) 1.0
C(108) .5994(10) .3443(8) .2829(5) .054(4) 1.0
C(109) .6331(11) .3589(9) .3515(6) .058(5) 1.0
C(110) .7544(10) .2950(8) .3775(5) .056(4) 1.0
C(128) .8470(9) .0761(6) .3411(4) .123(8) 1.0
C(129) .9373 -.0147 .2922 .137(9) 1.0
C(130) 1.0374 .0178 .2279 .088(6) 1.0
C(131) 1.0472 .1410 .2124 .102(7) 1.0
C(132) .9570 .2317 .2613 .091(7) 1.0
C(127) .8569 .1993 .3257 .060(4) 1.0
H(46A) .1234 .0222 .0322 .129 0.5
H(46B) .1984 .1258 .0166 .129 0.5
H(47A) .0824 .1598 -.0818 .135 0.5
H(47B) .1670 .0222 -.1027 .135 0.5
H(47C) .2420 .1258 -.1183 .080 0.5
H(2) .2627 .4278 .1132 .17(6) 1.0
H(3) .2954 .2684 .2333 .04(2) 1.0
H(22) .5307 .1216 .2762 .13(2) 1.0
H(23) .4807 .1431 .4120 .13(2) 1.0
H(24) .3172 .0546 .5048 .13(2) 1.0
H(25) .2037 -.0555 .4618 .13(2) 1.0
H(26) .2538 -.0770 .3260 .13(2) 1.0
H(7) .5169 -.2337 .2841 .04(2) 1.0
H(8) .6201 -.4057 .1971 .09(3) 1.0
H(28) .5185 -.5142 .0670 .29(5) 1.0
H(29) .6218 -.7356 .0861 .29(5) 1.0
H(30) .8610 -.8195 .0781 .29(5) 1.0
H(31) .9968 -.6819 .0509 .29(5) 1.0
H(32) .8934 -.4604 .0317 .29(5) 1.0
H(146) .2502 .4048 .5728 .390 0.5
H(156) .3292 .3139 .5074 .334 0.5
H(14A) .1968 .2247 .6088 .128 0.5
H(14B) .2728 .2357 .6696 .128 0.5
H(14C) .3518 .1449 .6042 .128 0.5
H(102) .0041 .8105 .5627 .03(2) 1.0
H(103) .0218 .7354 .4359 .07(3) 1.0
H(122) .2837 .6941 .2281 .19(3) 1.0
H(123) .1405 .7187 .1424 .19(3) 1.0
H(124) -.0404 .6263 .1841 .19(3) 1.0
H(125) -.0781 .5094 .3115 .19(3) 1.0
H(126) .0652 .4847 .3972 .19(3) 1.0
H(107) .4210 .4247 .2432 .12(5) 1.0
H(108) .6606 .2907 .2436 .05(2) 1.0
H(128) .7781 .0538 .3854 .25(4) 1.0
H(129) .9305 -.0994 .3028 .25(4) 1.0
H(130) 1.0994 -.0447 .1942 .25(4) 1.0
H(131) 1.1161 .1633 .1682 .25(4) 1.0
H(132) .9638 .3165 .2507 .25(4) 1.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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) C(45) Ru(1) 174.1(16) yes
C(45) Ru(1) O(1) 172.6(8) yes
C(45) Ru(1) N(21) 90.7(8) yes
O(1) Ru(1) N(21) 93.2(6) yes
C(45) Ru(1) N(22) 86.0(7) yes
O(1) Ru(1) N(22) 87.8(5) yes
N(21) Ru(1) N(22) 89.6(3) yes
Ru(1) O(1) C(46) 126.(3) yes
O(1) C(46) C(47) 123.(3) yes
Ru(1) N(21) C(1) 126.5(6) yes
Ru(1) N(21) C(4) 126.9(5) yes
C(1) N(21) C(4) 106.6(7) yes
Ru(1) N(22) C(6) 126.9(5) yes
Ru(1) N(22) C(9) 125.2(6) yes
C(6) N(22) C(9) 107.9(6) yes
N(21) C(1) C(2) 109.0(7) yes
C(1) C(2) C(3) 108.2(8) yes
C(2) C(3) C(4) 105.9(9) yes
N(21) C(4) C(3) 110.3(7) yes
N(21) C(4) C(5) 126.7(8) yes
C(3) C(4) C(5) 122.9(8) yes
C(4) C(5) C(21) 118.2(8) yes
C(4) C(5) C(6) 124.0(8) yes
C(21) C(5) C(6) 117.8(7) yes
C(5) C(21) C(22) 118.6(5) yes
C(5) C(21) C(26) 121.3(5) yes
N(22) C(6) C(5) 125.9(7) yes
N(22) C(6) C(7) 109.6(7) yes
C(5) C(6) C(7) 124.1(8) yes
C(6) C(7) C(8) 106.1(8) yes
C(7) C(8) C(9) 108.8(8) yes
N(22) C(9) C(8) 107.3(8) yes
N(22) C(9) C(10) 126.4(7) yes
C(8) C(9) C(10) 126.1(7) yes
C(9) C(10) C(27) 117.5(7) yes
C(10) C(27) C(28) 121.5(4) yes
C(10) C(27) C(32) 118.5(4) yes
S(2) C(145) Ru(2) 174.(4) yes
C(145) Ru(2) O(2) 171.(2) yes
C(145) Ru(2) N(121) 91.7(14) yes
O(2) Ru(2) N(121) 95.5(12) yes
C(145) Ru(2) N(122) 93.7(17) yes
O(2) Ru(2) N(122) 92.3(14) yes
N(121) Ru(2) N(122) 89.4(3) yes
Ru(2) O(2) C(146) 117.(3) yes
O(2) C(146) C(147) 112.(4) yes
Ru(2) N(121) C(101) 127.2(7) yes
Ru(2) N(121) C(104) 127.0(6) yes
C(101) N(121) C(104) 105.8(7) yes
Ru(2) N(122) C(106) 127.2(5) yes
Ru(2) N(122) C(109) 126.5(7) yes
C(106) N(122) C(109) 106.3(8) yes
N(121) C(101) C(102) 110.4(9) yes
C(101) C(102) C(103) 106.9(8) yes
C(102) C(103) C(104) 107.5(10) yes
N(121) C(104) C(103) 109.3(9) yes
N(121) C(104) C(105) 126.7(8) yes
C(103) C(104) C(105) 123.9(10) yes
C(104) C(105) C(121) 118.9(8) yes
C(104) C(105) C(106) 123.3(10) yes
C(121) C(105) C(106) 117.8(9) yes
C(105) C(121) C(122) 120.4(5) yes
C(105) C(121) C(126) 119.5(5) yes
N(122) C(106) C(105) 126.3(9) yes
N(122) C(106) C(107) 109.3(8) yes
C(105) C(106) C(107) 124.3(11) yes
C(106) C(107) C(108) 107.8(10) yes
C(107) C(108) C(109) 108.5(8) yes
N(122) C(109) C(108) 108.1(9) yes
N(122) C(109) C(110) 124.1(10) yes
C(108) C(109) C(110) 127.7(8) yes
C(109) C(110) C(127) 113.9(9) yes
C(110) C(127) C(128) 118.2(5) yes
C(110) C(127) C(132) 121.7(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(45) 1.55(3) yes
C(45) Ru(1) 1.91(3) yes
Ru(1) O(1) 2.17(3) yes
Ru(1) N(21) 2.043(7) yes
Ru(1) N(22) 2.049(6) yes
O(1) C(46) 1.20(5) yes
C(46) C(47) 1.53(5) yes
N(21) C(1) 1.397(9) yes
N(21) C(4) 1.346(12) yes
N(22) C(6) 1.365(11) yes
N(22) C(9) 1.380(10) yes
C(1) C(2) 1.420(14) yes
C(2) C(3) 1.359(13) yes
C(3) C(4) 1.455(12) yes
C(4) C(5) 1.419(11) yes
C(5) C(21) 1.487(11) yes
C(5) C(6) 1.403(12) yes
C(6) C(7) 1.445(11) yes
C(7) C(8) 1.350(14) yes
C(8) C(9) 1.450(13) yes
C(9) C(10) 1.352(13) yes
C(10) C(27) 1.529(9) yes
S(2) C(145) 1.56(5) yes
C(145) Ru(2) 1.94(5) yes
Ru(2) O(2) 2.14(4) yes
Ru(2) N(121) 2.040(7) yes
Ru(2) N(122) 2.036(8) yes
O(2) C(146) 1.39(9) yes
C(146) C(147) 1.42(6) yes
N(121) C(101) 1.401(11) yes
N(121) C(104) 1.373(15) yes
N(122) C(106) 1.365(15) yes
N(122) C(109) 1.413(11) yes
C(101) C(102) 1.427(15) yes
C(102) C(103) 1.357(17) yes
C(103) C(104) 1.460(12) yes
C(104) C(105) 1.393(14) yes
C(105) C(121) 1.483(15) yes
C(105) C(106) 1.422(12) yes
C(106) C(107) 1.429(14) yes
C(107) C(108) 1.336(14) yes
C(108) C(109) 1.417(17) yes
C(109) C(110) 1.396(15) yes
C(110) C(127) 1.494(11) yes
