#------------------------------------------------------------------------------
#$Date: 2018-02-02 15:00:50 +0100 (Fri 02 de Feb de 2018) $
#$Revision: 206079 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/16/2001612.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_2001612
loop_
_publ_author_name
'Pursiainen, J.'
'Pakkanen, T. A.'
'Ahlgr\'en, M.'
'Valkonen, J.'
_publ_section_title
;
 Structures of the monoclinic form of Ph~3~PAuRuRh~3~(CO)~12~ (I) and
 its cubic form with Ru~3~(CO)~12~ (II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1142
_journal_page_last               1146
_journal_paper_doi               10.1107/S0108270192012575
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C30 H15 Au1 O12 P1 Rh3 Ru,0.5(C12 O12 Ru3)'
_chemical_formula_sum            'C36 H15 Au O18 P Rh3 Ru3'
_chemical_formula_weight         1524.84
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.647(3)
_cell_length_b                   20.647(3)
_cell_length_c                   20.647(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     8802(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4884
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.32
_exptl_absorpt_correction_T_max  1.165
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.30
_exptl_crystal_description       'Square bipyramidal'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.98
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1119
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          1119
_reflns_number_total             4262
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1029.cif
_cod_data_source_block           ab1029_structure_2_of_2
_cod_depositor_comments
;
 Adding the atom occupancy factor and atomic displacement parameter values
 after consulting the original publication.

 Antanas Vaitkus,
 2018-02-02
;
_cod_original_cell_volume        8801.3
_cod_original_sg_symbol_H-M      'P a-3'
_cod_original_formula_sum        'C36 H15 Au1 O18 P1 Rh3 Ru3'
_cod_database_code               2001612
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
5 z,x,y
6 -z+1/2,-x,y+1/2
7 z+1/2,-x+1/2,-y
8 -z,x+1/2,-y+1/2
9 y,z,x
10 y+1/2,-z+1/2,-x
11 -y,z+1/2,-x+1/2
12 -y+1/2,-z,x+1/2
13 -x,-y,-z
14 x+1/2,y,-z+1/2
15 -x+1/2,y+1/2,z
16 x,-y+1/2,z+1/2
17 -z,-x,-y
18 z+1/2,x,-y+1/2
19 -z+1/2,x+1/2,y
20 z,-x+1/2,y+1/2
21 -y,-z,-x
22 -y+1/2,z+1/2,x
23 y,-z+1/2,x+1/2
24 y+1/2,z,-x+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Au .3405 .3405 .3405 1 3.85(1)
Rh .23100(10) .33830(10) .26010(10) 1 3.31(2)
Ru .2153(2) .2153 .2153 1 4.08(4)
P .4043(6) .4043 .4043 1 3.1(1)
O(1) .2009(7) .2399(9) .0718(6) 1 9.0(5)
O(4) .1146(6) .3615(7) .1763(7) 1 7.6(4)
O(5) .2333(7) .4771(6) .3131(7) 1 8.3(4)
O(12) .3094(6) .3723(6) .1383(6) 1 7.4(3)
C(1) .2053(8) .2317(9) .1253(9) 1 5.8(5)
C(4) .1585(8) .3498(9) .2071(8) 1 5.2(4)
C(5) .2368(9) .4255(8) .2941(9) 1 5.2(4)
C(12) .2981(8) .3417(9) .1834(8) 1 5.0(4)
C(101) .4510(8) .4617(7) .3580(7) 1 3.7(3)
C(102) .5147(9) .4767(8) .3740(8) 1 4.5(4)
C(103) .5479(8) .5235(9) .3395(9) 1 5.8(4)
C(104) .5169(9) .5537(8) .2881(9) 1 6.2(5)
C(105) .4551(9) .5392(9) .2729(9) 1 6.3(5)
C(106) .4224(8) .4935(9) .3074(8) 1 4.8(4)
Ru(2) .0001(2) .0545(2) -.0576(2) 0.5 4.88(7)
O(21) .0693(7) .0616(8) -.1837(7) 1 9.2(4)
O(22) .1194(7) .1161(7) .0066(7) 1 8.0(4)
C(21) .0530(10) .0490(10) -.1361(8) 1 7.1(5)
C(22) .0810(10) .074(2) -.0100(10) 1 13(1)
H(102) .5343 .4553 .4079 1 ?
H(103) .5906 .5347 .3500 1 ?
H(104) .5386 .5854 .2630 1 ?
H(105) .4331 .5610 .2375 1 ?
H(106) .3792 .4836 .2960 1 ?
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
Rh(1) Au P 144.7(2) yes
Au P C(101) 112.5(5) yes
Rh(1) Ru C(1) 99.1(5) yes
Rh(1) Ru C(2) 158.1(6) yes
Rh(1) Ru C(3) 100.3(6) yes
Au Rh(1) C(4) 171.8(6) yes
Au Rh(1) C(5) 73.8(5) yes
Rh(2) Rh(1) C(4) 125.5(5) yes
Rh(3) Rh(1) C(4) 127.5(5) yes
Ru Rh(1) C(5) 176.4(5) yes
Ru Rh(1) C(4) 79.9(6) yes
Rh(2) Rh(1) C(5) 124.3(5) yes
Rh(3) Rh(1) C(5) 120.8(5) yes
Rh(2) Rh(1) C(5) 124.4(5) yes
C(4) Rh(1) C(5) 98.2(8) yes
Rh(1) C(12) Rh(2) 83.2(6) yes
Rh(1) C(12) O(12) 139.6(14) yes
Rh(2) C(12) O(12) 137.2(14) yes
Ru C(1) O(1) 177.7(17) yes
Rh(1) C(4) O(4) 174.9(16) yes
Rh(1) C(5) O(5) 172.8(16) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru Rh(1) 2.7220(10) yes
Rh(1) Rh(2) 2.806(2) yes
Rh(1) Au 2.8040(10) yes
Ru C(1) 1.899(18) yes
Rh(1) C(12) 2.105(17) yes
Rh(2) C(12) 2.120(17) yes
Rh(1) C(4) 1.869(17) yes
Rh(1) C(5) 1.935(17) yes
Ru C(4) 3.019(17) yes
C(1) O(1) 1.12(2) yes
C(4) O(4) 1.13(2) yes
C(5) O(5) 1.14(2) yes
C(12) O(12) 1.15(2) yes
Au P 2.281(7) yes
P C(101) 1.80(2) yes
