Preparation and structural characterisation of some ruthenium cluster carbonyls containing allenylidene ligands †
Bruce, Michael I.; Skelton, Brian W.; White, Allan H.; Zaitseva, Natasha N.; Journal of the Chemical Society, Dalton Transactions  (2000) 881–; doi:10.1039/a906379j

data_7008894
_publ_contact_author
;
     Dr.B.W.Skelton
     University of Western Australia
     Chemistry Department
     Nedlands, W.A. 6907
     Australia
;
_publ_section_title
;
 Preparation and structural characterisation of some ruthenium cluster
 carbonyls containing allenylidene ligands&#x200A;&#x2020;
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              881
_journal_paper_doi               10.1039/a906379j
_journal_year                    2000
_chemical_formula_sum            'C42 H25 Au O9 P Ru3'
_chemical_formula_weight         1204.81
_chemical_name_common            'compound 22'
_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_date             96-12-10
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                99.18(4)
_cell_angle_beta                 95.47(4)
_cell_angle_gamma                106.11(3)
_cell_formula_units_Z            2
_cell_length_a                   16.573(7)
_cell_length_b                   13.754(6)
_cell_length_c                   9.797(6)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      15.0
_cell_volume                     2094.9(19)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal_DIFDAT_ABSORB_SORTRF_ADDREF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       2\Q-\w
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .02
_diffrn_reflns_av_sigmaI/netI    .043
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8940
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    4.64
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'XTAL absorb'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       needle
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.004
_refine_diff_density_min         -1.369
_refine_ls_abs_structure_details none
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.626
_refine_ls_goodness_of_fit_obs   1.88
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     505
_refine_ls_number_reflns         4591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .088
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         .077
_refine_ls_shift/esd_mean        .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_obs         .046
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         12.962
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_observed          4591
_reflns_number_total             7359
_reflns_observed_criterion       refl_observed_if_I____>3.000_sigma(I___)
_cod_data_source_file            a906379j.txt
_cod_data_source_block           br566
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      p_-1
_cod_original_formula_sum        'C42 H25 Au1 O9 P1 Ru3'
_cod_database_code               7008894