Structures of the monoclinic form of Ph~3~PAuRuRh~3~(CO)~12~ (I) and its cubic form with Ru~3~(CO)~12~ (II)
Pursiainen, J.; Pakkanen, T. A.; Ahlgrén, M.; Valkonen, J.; Acta Crystallographica Section C 49 (1993) 1142–1146; doi:10.1107/S0108270192012575

data_2001612
_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