Coupling of acetylene molecules on ruthenium clusters, involving cleavage of C-Si bonds in the alkyne and coordination of a phenyl ring of a SiPh3 group.
González-López, Vianney; Leyva, Marco A.; Rosales-Hoz, María J; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5401–5411; doi:10.1039/c3dt32335h

data_7022611
_publ_section_title
;
 Coupling of acetylene molecules on ruthenium clusters, involving cleavage
 of C-Si bonds in the alkyne and coordination of a phenyl ring of a SiPh3
 group.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5401
_journal_page_last               5411
_journal_paper_doi               10.1039/c3dt32335h
_journal_volume                  42
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_sum            'C21 H18 O12 Ru4 Si2'
_chemical_formula_weight         922.81
_chemical_name_common            compound2
_chemical_name_systematic
;
?
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
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_cell_measurement_reflns_used    600
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      1
_cell_volume                     2248.0(7)
_computing_cell_refinement       'hkl2000 software (Enraf-Nonius, 2000)'
_computing_data_collection       'hkl2000 software (Enraf-Nonius, 2000)'
_computing_data_reduction        'WinGx (Ferrugia Louis, 2000)'
_computing_molecular_graphics    'WinGx (Ferrugia Louis, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Enraf-Nonius CCD'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.110527
_diffrn_orient_matrix_UB_12      -0.194331E-1
_diffrn_orient_matrix_UB_13      -0.27953E-2
_diffrn_orient_matrix_UB_21      0.41137E-2
_diffrn_orient_matrix_UB_22      0.328818E-1
_diffrn_orient_matrix_UB_23      0.349449E-1
_diffrn_orient_matrix_UB_31      0.421458E-1
_diffrn_orient_matrix_UB_32      0.11203
_diffrn_orient_matrix_UB_33      -0.107416E-1
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_source                   'Enraf Nonius FR590'
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_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_T_max  0.9394
_exptl_absorpt_correction_T_min  0.6203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.833
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.33(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0075P)^2^+2.8735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                2077
_reflns_number_total             2636
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt32335h.txt
_cod_data_source_block           test1
_cod_original_cell_volume        2248.0(6)
_cod_original_sg_symbol_H-M      P3121
_cod_database_code               7022611