#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009574.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_2009574
loop_
_publ_author_name
'Kakkonen, H. J.'
'Ahlgrèn, M.'
'Pakkanen, T. A.'
'Pursiainen, J.'
_publ_section_title
;
 [AuCo₃Ru(C₈H₁₁P)(C₁₈H₁₅P)(CO)₁₁].1/2CH₂Cl₂
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              528
_journal_page_last               530
_journal_paper_doi               10.1107/S0108270193009710
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C37 H26 Au1 Co3 O11 P2 Ru1,C1 H2 Cl2'
_chemical_formula_sum            'C37 H26 Au Co3 O11 P2 Ru'
_chemical_formula_weight         1225.8
_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.
_cell_angle_beta                 90.79(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   20.182(6)
_cell_length_b                   9.062(3)
_cell_length_c                   24.028(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     4394(2)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11682
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.941
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.3
_refine_diff_density_min         -0.8
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.51
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     472
_refine_ls_number_reflns         5179
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.3
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0005(F)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          5179
_reflns_number_total             10089
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ab1078.cif
_cod_data_source_block           ab1078_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0005(F)^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) +
0.0005(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C37 H26 Au1 Co3 O11 P2 Ru1'
_cod_database_code               2009574
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Au .19960(10) .23600(10) .16950(10) .0540(10)
Ru(1) .34170(10) .37910(10) .31200(10) .0430(10)
Co(2) .29100(10) .4285(2) .20840(10) .0450(10)
Co(3) .21560(10) .3228(2) .27850(10) .0440(10)
Co(1) .30350(10) .1629(2) .23720(10) .0460(10)
P(1) .3606(2) .5872(3) .36850(10) .0530(10)
P(4) .1206(2) .1778(3) .10470(10) .0500(10)
O(3) .4877(5) .3600(12) .2862(4) .102(5)
O(1) .3519(4) .1650(11) .4074(4) .079(4)
O(6) .3782(5) .6679(11) .2358(3) .088(4)
O(7) .2709(5) .5752(11) .1017(4) .094(4)
O(8) .2149(4) .4385(10) .3890(3) .072(3)
O(9) .0760(5) .2851(12) .2979(4) .101(4)
O(5) .2753(5) -.1031(11) .1722(4) .092(4)
O(4) .4149(5) .0114(10) .2887(4) .083(4)
O(23) .1790(5) .6172(11) .2384(4) .89(4)
O(12) .3993(4) .2692(10) .1550(4) .082(4)
O(13) .2208(4) .0192(10) .3192(3) .076(4)
C(3) .4335(6) .3669(14) .2950(5) .062(4)
C(1) .3481(5) .2446(13) .3715(5) .055(4)
C(6) .3480(6) .5607(15) .2363(5) .064(5)
C(7) .2767(6) .5151(15) .1423(5) .065(5)
C(8) .2335(5) .4008(12) .3452(5) .052(4)
C(9) .1313(6) .2995(13) .2880(5) .057(4)
C(5) .2833(6) .0019(15) .1948(5) .062(5)
C(4) .3719(6) .0756(13) .2699(5) .060(4)
C(23) .2105(6) .5109(14) .2407(4) .057(4)
C(12) .3548(6) .2858(13) .1837(4) .054(4)
C(13) .2370(6) .1170(13) .2917(5) .052(4)
C(102) .3068(3) .6028(9) .4763(3) .071(5)
C(103) .3059 .5663 .5327 .092(7)
C(104) .3557 .4775 .5556 .105(8)
C(105) .4065 .4251 .5220 .092(7)
C(106) .4074 .4616 .4656 .071(5)
C(101) .3575 .5504 .4428 .055(4)
C(112) .4428(6) .6707(15) .3607(5) .075(5)
C(111) .3034(7) .7442(13) .3538(5) .076(5)
C(412) .1198(4) -.0623(11) .0310(3) .078(6)
C(413) .1175 -.2127 .0186 .125(9)
C(414) .1125 -.3159 .0614 .130(10)
C(415) .1097 -.2687 .1166 .132(10)
C(416) .1119 -.1184 .1290 .098(7)
C(411) .1170 -.0152 .0862 .064(5)
C(422) .0701(3) .3061(10) .0067(3) .076(5)
C(423) .0767 .3781 -.0442 .096(7)
C(424) .1393 .4184 -.0627 .102(7)
C(425) .1954 .3867 -.0303 .098(7)
C(426) .1888 .3147 .0206 .074(5)
C(421) .1262 .2744 .0392 .052(4)
C(432) .0312(5) .3516(9) .1611(4) .083(6)
C(433) -.0305 .3885 .1826 .113(8)
C(434) -.0848 .2961 .1732 .123(9)
C(435) -.0774 .1668 .1424 .129(10)
C(436) -.0157 .1299 .1210 .096(7)
C(431) .0386 .2223 .1303 .057(4)
Cl(1) .4532(11) .674(3) .1074(8) .111(6)
Cl(2) .4020(11) .550(3) .0052(9) .123(7)
Cl(3) .4740(12) .599(3) .1020(10) .106(7)
Cl(4) .4024(13) .480(3) .0283(11) .122(8)
Cl(5) .495(3) .517(8) .023(2) .15(2)
Cl(10) .4466(17) .641(4) .0487(14) .109(10)
H(10A) .2725 .6639 .4606 .090
H(10B) .2710 .6024 .5558 .090
H(10C) .3551 .4524 .5944 .090
H(10D) .4408 .3639 .5377 .090
H(10E) .4423 .4255 .4425 .090
H(11A) .4496 .6947 .3223 .090
H(11B) .4762 .6022 .3730 .090
H(11C) .4456 .7589 .3827 .090
H(11D) .3020 .7711 .3197 .090
H(11E) .3186 .8266 .3801 .090
H(11F) .2598 .7165 .3699 .090
H(41A) .1233 .0087 .0015 .090
H(41B) .1195 -.2451 -.0194 .090
H(41C) .1109 -.4193 .0529 .090
H(41D) .1062 -.3397 .1461 .090
H(41E) .1100 -.0859 .1670 .090
H(42A) .0270 .2783 .0195 .090
H(42B) .0381 .3999 -.0665 .090
H(42C) .1438 .4679 -.0978 .090
H(42D) .2385 .4144 -.0431 .090
H(42E) .2274 .2929 .0429 .090
H(43A) .0686 .4152 .1675 .090
H(43B) -.0356 .4775 .2038 .090
H(43C) -.1273 .3215 .1880 .090
H(43D) -.1148 .1032 .1360 .090
H(43E) -.0107 .0409 .0998 .090
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
Co(2) Au Co(3) 54.10(10) yes
Co(3) Au Co(1) 54.50(10) yes
Co(3) Au P(4) 142.20(10) yes
Co(2) Ru(1) Co(3) 54.40(10) yes
Co(3) Ru(1) Co(1) 54.50(10) yes
Co(3) Ru(1) P(1) 117.80(10) yes
Co(2) Ru(1) C(3) 99.7(4) yes
Co(1) Ru(1) C(3) 94.8(4) yes
Co(2) Ru(1) C(1) 145.5(4) yes
Co(1) Ru(1) C(1) 92.9(4) yes
C(3) Ru(1) C(1) 94.0(5) yes
Co(3) Ru(1) C(6) 87.9(3) yes
P(1) Ru(1) C(6) 83.2(3) yes
C(1) Ru(1) C(6) 172.9(4) yes
Co(3) Ru(1) C(8) 40.5(3) yes
P(1) Ru(1) C(8) 83.2(3) yes
C(1) Ru(1) C(8) 81.4(4) yes
Au Co(2) Ru(1) 117.30(10) yes
Ru(1) Co(2) Co(3) 62.70(10) yes
Ru(1) Co(2) Co(1) 63.60(10) yes
Au Co(2) C(6) 176.9(4) yes
Co(3) Co(2) C(6) 113.8(4) yes
Au Co(2) C(7) 82.8(4) yes
Co(2) Au Co(1) 55.40(10) yes
Co(2) Au P(4) 149.00(10) yes
Co(1) Au P(4) 151.70(10) yes
Co(2) Ru(1) Co(1) 54.70(10) yes
Co(2) Ru(1) P(1) 116.90(10) yes
Co(1) Ru(1) P(1) 170.50(10) yes
Co(3) Ru(1) C(3) 146.9(4) yes
P(1) Ru(1) C(3) 91.1(4) yes
Co(3) Ru(1) C(1) 99.1(3) yes
P(1) Ru(1) C(1) 94.1(4) yes
Co(2) Ru(1) C(6) 40.0(3) yes
Co(1) Ru(1) C(6) 90.6(3) yes
C(3) Ru(1) C(6) 79.6(5) yes
Co(2) Ru(1) C(8) 87.5(3) yes
Co(1) Ru(1) C(8) 91.6(3) yes
C(3) Ru(1) C(8) 172.3(4) yes
C(6) Ru(1) C(8) 104.7(4) yes
Au Co(2) Co(3) 64.10(10) yes
Au Co(2) Co(1) 62.70(10) yes
Co(3) Co(2) Co(1) 60.20(10) yes
Ru(1) Co(2) C(6) 62.2(4) yes
Co(1) Co(2) C(6) 118.5(4) yes
Ru(1) Co(2) C(7) 159.9(4) yes
Co(3) Co(2) C(7) 132.8(4) yes
C(6) Co(2) C(7) 97.7(6) yes
Ru(1) Co(2) C(23) 90.2(3) yes
Co(1) Co(2) C(23) 109.7(4) yes
C(7) Co(2) C(23) 93.4(5) yes
Ru(1) Co(2) C(12) 85.8(3) yes
Co(1) Co(2) C(12) 51.5(3) yes
C(7) Co(2) C(12) 97.0(5) yes
Au Co(3) Ru(1) 115.70(10) yes
Ru(1) Co(3) Co(2) 63.00(10) yes
Ru(1) Co(3) Co(1) 63.80(10) yes
Au Co(3) C(8) 171.4(4) yes
Co(2) Co(3) C(8) 109.8(4) yes
Au Co(3) C(9) 89.3(4) yes
Co(2) Co(3) C(9) 138.6(4) yes
C(8) Co(3) C(9) 96.8(5) yes
Ru(1) Co(3) C(23) 91.0(4) yes
Co(1) Co(3) C(23) 110.9(3) yes
C(9) Co(3) C(23) 97.1(5) yes
Ru(1) Co(3) C(13) 85.8(3) yes
Co(1) Co(3) C(13) 49.6(3) yes
C(9) Co(3) C(13) 94.5(5) yes
Au Co(1) Ru(1) 115.00(10) yes
Ru(1) Co(1) Co(2) 61.70(10) yes
Ru(1) Co(1) Co(3) 61.60(10) yes
Au Co(1) C(5) 72.3(4) yes
Co(2) Co(1) C(5) 126.3(4) yes
Au Co(1) C(4) 165.3(4) yes
Co(2) Co(1) C(4) 128.7(4) yes
C(5) Co(1) C(4) 93.3(5) yes
Ru(1) Co(1) C(12) 83.1(3) yes
Co(3) Co(1) C(12) 108.0(3) yes
C(4) Co(1) C(12) 97.2(5) yes
Ru(1) Co(1) C(13) 84.4(3) yes
Co(3) Co(1) C(13) 49.8(3) yes
C(4) Co(1) C(13) 98.5(5) yes
Ru(1) C(6) Co(2) 77.8(5) yes
Co(2) C(23) Co(3) 79.1(5) yes
Co(3) C(13) Co(1) 80.7(4) yes
Co(1) Co(2) C(7) 132.6(4) yes
Au Co(2) C(23) 79.5(4) yes
Co(3) Co(2) C(23) 50.0(4) yes
C(6) Co(2) C(23) 97.4(5) yes
Au Co(2) C(12) 85.2(3) yes
Co(3) Co(2) C(12) 111.7(3) yes
C(6) Co(2) C(12) 97.8(5) yes
C(23) Co(2) C(12) 160.2(5) yes
Au Co(3) Co(2) 61.80(10) yes
Au Co(3) Co(1) 62.10(10) yes
Co(2) Co(3) Co(1) 60.60(10) yes
Ru(1) Co(3) C(8) 58.7(3) yes
Co(1) Co(3) C(8) 116.7(3) yes
Ru(1) Co(3) C(9) 154.8(4) yes
Co(1) Co(3) C(9) 133.1(4) yes
Au Co(3) C(23) 78.4(3) yes
Co(2) Co(3) C(23) 50.9(3) yes
C(8) Co(3) C(23) 94.7(5) yes
Au Co(3) C(13) 84.5(3) yes
Co(2) Co(3) C(13) 110.2(3) yes
C(8) Co(3) C(13) 101.1(5) yes
C(23) Co(3) C(13) 159.1(5) yes
Au Co(1) Co(2) 61.90(10) yes
Au Co(1) Co(3) 63.40(10) yes
Co(2) Co(1) Co(3) 59.10(10) yes
Ru(1) Co(1) C(5) 171.9(4) yes
Co(3) Co(1) C(5) 122.1(4) yes
Ru(1) Co(1) C(4) 79.5(4) yes
Co(3) Co(1) C(4) 129.5(4) yes
Au Co(1) C(12) 83.2(3) yes
Co(2) Co(1) C(12) 48.8(3) yes
C(5) Co(1) C(12) 101.6(5) yes
Au Co(1) C(13) 85.5(3) yes
Co(2) Co(1) C(13) 108.9(4) yes
C(5) Co(1) C(13) 93.2(5) yes
C(12) Co(1) C(13) 157.7(5) yes
Ru(1) C(8) Co(3) 80.8(4) yes
Co(2) C(12) Co(1) 79.7(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au Co(2) 2.697(2) yes
Au Co(1) 2.718(2) yes
Ru(1) Co(2) 2.716(2) yes
Ru(1) Co(1) 2.762(2) yes
Ru(1) C(3) 1.907(12) yes
Ru(1) C(6) 2.458(12) yes
Co(2) Co(3) 2.478(2) yes
Co(2) C(6) 1.786(13) yes
Co(2) C(23) 1.957(12) yes
Co(3) Co(1) 2.506(2) yes
Co(3) C(9) 1.732(11) yes
Co(3) C(13) 1.939(12) yes
Co(1) C(4) 1.766(12) yes
Co(1) C(13) 1.933(11) yes
Au Co(3) 2.751(2) yes
Au P(4) 2.275(3) yes
Ru(1) Co(3) 2.708(2) yes
Ru(1) P(1) 2.351(3) yes
Ru(1) C(1) 1.881(12) yes
Ru(1) C(8) 2.344(11) yes
Co(2) Co(1) 2.516(2) yes
Co(2) C(7) 1.792(12) yes
Co(2) C(12) 1.925(11) yes
Co(3) C(8) 1.783(11) yes
Co(3) C(23) 1.934(12) yes
Co(1) C(5) 1.822(13) yes
Co(1) C(12) 2.001(11) yes
