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_4115240
_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            'C32 H60 F12 N6 O24 P4 Ru2 S6'
_chemical_formula_weight         1659.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.553(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.354(3)
_cell_length_b                   14.255(4)
_cell_length_c                   18.387(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3216.9(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19537
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.872
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_F_000             1676
_refine_diff_density_max         1.557
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         11737
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.884
_refine_ls_shift/su_mean         0.045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2029
_reflns_number_gt                8866
_reflns_number_total             11737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja020660z_02.cif
_cod_data_source_block           complex3
_cod_original_cell_volume        3217.1(14)
_cod_database_code               4115240