#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001214.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_2001214
loop_
_publ_author_name
'Adatia, T.'
_publ_section_title
;
 Structure of the heteronuclear cluster
 [Au₂Ru₄(μ₃-H)(μ-H)(μ-Ph₂PC=CHPPh₂)(CO)₁₂]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1926
_journal_page_last               1929
_journal_paper_doi               10.1107/S0108270193006432
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C38 H24 Au2 O12 P2 Ru4'
_chemical_formula_sum            'C38 H24 Au2 O12 P2 Ru4'
_chemical_formula_weight         1532.8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_atom_type_scat_source
' inlaid except for Au and Ru (Cromer & Mann, 1968)'
_cell_angle_alpha                90
_cell_angle_beta                 97.828(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.673(4)
_cell_length_b                   12.275(2)
_cell_length_c                   23.057(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      'approx 10'
_cell_volume                     9441(2)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5965
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_time  360
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.23
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.16
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.51
_refine_ls_goodness_of_fit_obs   1.723
_refine_ls_hydrogen_treatment    'See text'
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3377
_refine_ls_R_factor_obs          0.0603
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0605
_reflns_number_observed          3396
_reflns_number_total             5560
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            al0555.cif
_cod_data_source_block           al0555_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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        9441.5
_cod_database_code               2001214
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Au(1) -.15949(4) .25084(11) -.14608(5) 0.0425(8)
Au(2) -.08529(4) .26026(11) -.06934(5) 0.0389(8)
Ru(1) -.08150(10) .0455(2) -.04240(10) 0.043(2)
Ru(2) -.15120(10) -.0559(2) -.01610(10) 0.054(2)
Ru(3) -.15440(10) .1771(2) -.02910(10) 0.042(2)
Ru(4) -.15370(10) .0296(2) -.13360(10) 0.044(2)
P(1) -.1673(3) .4216(7) -.1879(4) 0.044(5)
P(2) -.0650(2) .4081(7) -.1200(4) 0.038(5)
C(11) -.0641(10) -.097(3) -.0428(14) 0.051(9)
O(11) -.0520(8) -.186(2) -.0410(10) 0.083(8)
C(12) -.0349(12) .101(3) -.0677(17) 0.071(11)
O(12) -.0046(8) .116(2) -.0873(11) 0.079(8)
C(13) -.0574(12) .073(3) .033(2) 0.087(13)
O(13) -.0462(9) .088(3) .0814(14) 0.103(10)
C(21) -.1411(11) -.203(3) -.0315(17) 0.070(12)
O(21) -.1371(9) -.2959(3) -.0348(13) 0.107(10)
C(22) -.1310(11) -.067(3) .0630(17) 0.067(11)
O(22) -.1172(9) -0.072(2) .1115(14) 0.105(10)
C(23) -.2062(14) -.081(3) -.0115(19) 0.090(14)
O(23) -.2386(12) -.082(3) -.0026(17) 0.095(14)
C(31) -.2083(12) .175(3) -.0240(15) 0.062(10)
O(31) -.2430(10) .1814(3) -.0272(14) 0.082(11)
C(32) -.1410(12) .171(3) .052(2) 0.082(13)
O(32) -.1322(8) .182(2) .1025(14) 0.101(9)
C(33) -.1515(11) .333(3) -.0339(16) 0.067(11)
O(33) -.1598(7) .422(2) -.0260(11) 0.073(8)
C(41) -.2058(13) .032(3) -.1545(18) 0.085(13)
O(41) -.2414(10) .035(3) -.1713(14) 0.090(11)
C(42) -.1504(11) -.116(3) -.1480(17) 0.071(12)
O(42) -.1494(9) -.2074(3) -.1668(14) 0.098(11)
C(43) -.1418(11) .0743(3) -.2073(16) 0.062(10)
O(43) -.1320(8) .088(2) -.2537(13) 0.095(9)
C(1) -.1364(8) .528(2) -.1471(12) 0.038(8)
C(2) -.0982(8) .523(2) -.1240(12) 0.034(7)
C(111) -.2186(5) .478(2) -.1851(10) 0.040(8)
C(112) -.2287(5) .586(2) -.1985(10) 0.099(15)
C(113) -.2671(5) .614(2) -.1934(10) 0.109(16)
C(114) -.2954(5) .554(2) -.1747(10) 0.080(12)
C(115) -.2854(5) .446(2) -.1613(10) 0.088(16)
C(116) -.2470(5) .408(2) -.1664(10) 0.078(12)
C(121) -.1602(6) .435(2) -.2652(8) 0.043(8)
C(122) -.1679(6) .345(2) -.3020(8) 0.059(10)
C(123) -.1674(6) .356(2) -.3611(8) 0.102(15)
C(124) -.1593(6) .458(2) -.3854(8) 0.082(16)
C(125) -.1516(6) .547(2) -.3485(8) 0.082(16)
C(126) -.1521(6) .536(2) -.2884(8) 0.089(13)
C(211) -.0154(5) .4680(15) -.0910(8) 0.044(8)
C(212) -.0071(5) .5757(15) -.1045(8) 0.048(9)
C(213) .0307(5) .6197(15) -.0859(8) 0.055(10)
C(214) .0602(5) .5561(15) -.0538(8) 0.065(11)
C(215) .0519(5) .4484(15) -.0402(8) 0.061(10)
C(216) .0141(5) .4043(15) -.0589(8) 0.048(9)
C(221) -.0602(6) .3714(18) -.1944(8) 0.044(9)
C(222) -.0598(6) .2621(18) -.2110(8) 0.073(11)
C(223) -.0561(6) .2345(18) -.2687(8) 0.071(11)
C(224) -.0528(6) .3161(18) -.3099(8) 0.096(14)
C(225) -.0533(6) .4254(18) -.2933(8) 0.068(11)
C(226) -.0570(6) .4530(18) -.2356(8) 0.073(11)
H(1a) -.1515 .6040 -.1413 ?
H(2a) -.0855 .5970 -.1049 ?
H(112) -.2068 .6387 -.2130 ?
H(113) -.2751 .7052 -.2044 ?
H(114) -.3252 .5804 -.1713 ?
H(115) -.3069 .3889 -.1467 ?
H(116) -.2386 .3224 -.1553 ?
H(122) -.1742 .2662 -.2840 ?
H(123) -.1736 .2867 -.3907 ?
H(124) -.1593 .4665 -.4318 ?
H(125) -.1455 .6257 -.3663 ?
H(126) -.1461 .6052 -.2597 ?
H(212) -.0297 .6250 -.1299 ?
H(213) .0373 .7028 -.0966 ?
H(214) .0895 .5899 -.0391 ?
H(215) .0746 .3991 -.0149 ?
H(216) .0075 .3212 -.0482 ?
H(222) -.0626 .1988 -.1790 ?
H(223) -.0559 .1496 -.2813 ?
H(224) -.0499 .2943 -.3543 ?
H(225) -.0507 .4882 -.3251 ?
H(226) -.0573 .5374 -.2228 ?
H(14) -.0885 .0621 -.1375 ?
H(234) -.1790 .0815 -.0351 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Ru(3) Au(1) Au(2) 59.20(10)
Ru(4) Au(1) Ru(3) 65.70(10)
Ru(3) Au(2) Au(1) 59.80(10)
Ru(2) Ru(1) Au(2) 118.00(10)
Ru(3) Ru(1) Ru(2) 59.50(10)
Ru(4) Ru(1) Ru(2) 59.90(10)
Ru(3) Ru(2) Ru(1) 63.50(10)
Ru(4) Ru(2) Ru(3) 63.00(10)
Ru(1) Ru(3) Au(1) 91.10(10)
Ru(2) Ru(3) Au(1) 114.50(10)
Ru(2) Ru(3) Ru(1) 56.90(10)
Ru(4) Ru(3) Au(2) 81.80(10)
Ru(4) Ru(3) Ru(2) 58.80(10)
Ru(2) Ru(4) Au(1) 116.80(10)
Ru(3) Ru(4) Au(1) 58.60(10)
Ru(3) Ru(4) Ru(2) 58.20(10)
Ru(4) Au(1) Au(2) 86.00(10)
Ru(1) Au(2) Au(1) 96.40(10)
Ru(3) Au(2) Ru(1) 65.50(10)
Ru(3) Ru(1) Au(2) 58.90(10)
Ru(4) Ru(1) Au(2) 83.90(10)
Ru(4) Ru(1) Ru(3) 60.60(10)
Ru(4) Ru(2) Ru(1) 63.50(10)
Au(2) Ru(3) Au(1) 61.00(10)
Ru(1) Ru(3) Au(2) 55.50(10)
Ru(2) Ru(3) Au(2) 112.00(10)
Ru(4) Ru(3) Au(1) 55.70(10)
Ru(4) Ru(3) Ru(1) 59.80(10)
Ru(1) Ru(4) Au(1) 92.80(10)
Ru(2) Ru(4) Ru(1) 56.60(10)
Ru(3) Ru(4) Ru(1) 59.60(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au(1) Au(2) 2.861(2) yes
Au(1) Ru(4) 2.735(2) yes
Au(2) Ru(1) 2.707(2) yes
Au(2) P(2) 2.311(8) yes
Ru(1) Ru(3) 2.988(3) yes
Ru(2) Ru(3) 2.877(3) yes
Ru(3) Ru(4) 3.017(3) yes
Au(1) Ru(3) 2.827(2) yes
Au(1) P(1) 2.307(9) yes
Au(2) Ru(3) 2.811(2) yes
Ru(1) Ru(2) 2.796(3) yes
Ru(1) Ru(4) 2.994(3) yes
Ru(2) Ru(4) 2.897(3) yes
Au(1) C(33) 2.75(4) no
Au(2) C(33) 2.63(4) no
Ru(1) C(11) 1.84(3) no
Ru(1) C(13) 1.85(4) no
Ru(2) C(22) 1.86(4) no
Ru(3) C(32) 1.87(4) no
Ru(4) C(41) 1.76(4) no
Ru(4) C(43) 1.88(4) no
P(1) C(111) 1.87(2) no
P(2) C(2) 1.79(3) no
P(2) C(221) 1.80(2) no
C(12) O(12) 1.18(5) no
C(21) O(21) 1.15(5) no
C(23) O(23) 1.14(6) no
C(32) O(32) 1.17(5) no
C(41) O(41) 1.21(5) no
C(43) O(43) 1.17(5) no
C(111) C(112) 1.39(3) no
Au(1) C(43) 2.70(4) no
Au(2) C(12) 2.59(4) no
Ru(1) C(12) 1.88(4) no
Ru(2) C(21) 1.88(4) no
Ru(2) C(23) 1.89(5) no
Ru(3) C(31) 1.84(4) no
Ru(3) C(33) 1.92(4) no
Ru(4) C(42) 1.83(4) no
P(1) C(1) 1.85(3) no
P(1) C(121) 1.84(2) no
P(2) C(211) 1.864(19) no
C(11) O(11) 1.17(4) no
C(13) O(13) 1.14(5) no
C(22) O(22) 1.15(5) no
C(31) O(31) 1.16(5) no
C(33) O(33) 1.14(5) no
C(42) O(42) 1.20(5) no
C(1) C(2) 1.33(4) no
C(112) C(113) 1.36(3) no
C(114) C(115) 1.39(3) no
C(121) C(122) 1.39(3) no
C(122) C(123) 1.37(3) no
C(124) C(125) 1.39(3) no
C(113) C(114) 1.32(3) no
C(115) C(116) 1.39(3) no
C(121) C(126) 1.39(3) no
C(123) C(124) 1.40(3) no
C(125) C(126) 1.39(3) no
C(212) C(213) 1.40(3) no
C(212) C(211) 1.39(3) no
C(213) C(214) 1.40(3) no
C(215) C(216) 1.40(3) no
C(214) C(215) 1.39(3) no
C(216) C(211) 1.40(3) no
C(221) C(222) 1.39(3) no
C(222) C(223) 1.39(3) no
C(224) C(225) 1.40(3) no
C(221) C(226) 1.39(3) no
C(223) C(224) 1.40(3) no
C(225) C(226) 1.39(3) no
