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_7110652
_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_moiety         'C25 H52 O P4 S Ru '
_chemical_formula_sum            'C25 H52 O P4 Ru S'
_chemical_formula_weight         625.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Jul  6 09:01:04 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 99.22(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.638(5)
_cell_length_b                   15.753(5)
_cell_length_c                   18.502(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      14.8
_cell_volume                     3060.5(19)
_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    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.06572
_diffrn_orient_matrix_UB_12      0.04140
_diffrn_orient_matrix_UB_13      -0.01090
_diffrn_orient_matrix_UB_21      -0.04879
_diffrn_orient_matrix_UB_22      0.04739
_diffrn_orient_matrix_UB_23      0.01845
_diffrn_orient_matrix_UB_31      0.04867
_diffrn_orient_matrix_UB_32      -0.00839
_diffrn_orient_matrix_UB_33      0.05039
_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  0.063
_diffrn_reflns_av_sigmaI/netI    0.105
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7391
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        -1.46
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.3600
_refine_ls_shift/su_mean         0.0160
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0449
_reflns_number_gt                3792
_reflns_number_total             7017
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            905748jsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3060(1)
_cod_original_sg_symbol_H-M      'P 21/n       '
_cod_original_formula_sum        'C25 H52 O P4 S Ru '
_cod_database_code               7110652