Dehydration Reaction of Hydroxyl Substituted Alkenes and Alkynes on the Ru2S2 Complex
Kazuko Matsumoto; Yoshihiro Moriya; Hiroyasu Sugiyama; Md. Munkir Hossain; Yong-Shou Lin; Journal of the American Chemical Society 124 (2002) 13106–13113; doi:10.1021/ja020660z

data_4115241
_publ_section_title
;
 Dehydration Reaction of Hydroxyl Substituted Alkenes and Alkynes on the
 Ru2S2 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13106
_journal_page_last               13113
_journal_paper_doi               10.1021/ja020660z
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C38 H70 F12 N6 O27 P4 Ru2 S6'
_chemical_formula_weight         1789.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.759(3)
_cell_angle_beta                 89.973(3)
_cell_angle_gamma                62.913(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9505(14)
_cell_length_b                   12.4584(15)
_cell_length_c                   26.732(3)
_cell_measurement_temperature    124(2)
_cell_volume                     3540.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      124(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_sigmaI/netI    0.3705
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22081
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    0.803
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             1816
_refine_diff_density_max         1.865
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         15040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.2590
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          1.664
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2550
_reflns_number_gt                4810
_reflns_number_total             15040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja020660z_03.cif
_cod_data_source_block           complex4
_cod_original_cell_volume        3540.1(7)
_cod_database_code               4115241