Regioselective 1,2-insertion of Ru into the C‒S bond in 3-substituted thiophenes
Planas, Jose Giner; Hirano, Masafumi; Komiya, Sanshiro; Chemical Communications  (1999) 1793–; doi:10.1039/a905748j

data_7110653
_publ_section_title
;
 Regioselective 1,2-insertion of Ru into the C--S bond in 3-substituted
 thiophenes
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1793
_journal_paper_doi               10.1039/a905748j
_journal_year                    1999
_chemical_formula_sum            'C51 H77 B O P4 Ru S'
_chemical_formula_weight         974.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue Jul  6 08:57:41 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 95.22(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.485(5)
_cell_length_b                   24.678(5)
_cell_length_c                   18.369(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     5185(3)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.02092
_diffrn_orient_matrix_UB_12      -0.01953
_diffrn_orient_matrix_UB_13      -0.04707
_diffrn_orient_matrix_UB_21      -0.00314
_diffrn_orient_matrix_UB_22      0.03533
_diffrn_orient_matrix_UB_23      -0.02677
_diffrn_orient_matrix_UB_31      0.08484
_diffrn_orient_matrix_UB_32      -0.00351
_diffrn_orient_matrix_UB_33      -0.00747
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.084
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12457
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        -0.04
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2064.00
_exptl_crystal_size_max          1.100
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.10
_refine_diff_density_min         -1.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.980
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.5280
_refine_ls_shift/su_mean         0.0090
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                6755
_reflns_number_total             11876
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            905748jsup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        5184(2)
_cod_original_sg_symbol_H-M      'P 21/c       '
_cod_original_formula_sum        'C51 H77 B O P4 S Ru '
_cod_database_code               7110653