Elimination of HX (X = Cl, Br) from Haloalkenes on the Ru2Q2 (Q = S, Se) Core Complex
Shiho Hatemata; Hiroyasu Sugiyama; Saori Sasaki; Kazuko Matsumoto; Inorganic Chemistry 41 (2002) 6006–6012; doi:10.1021/ic020499t

data_4318853
_publ_section_title
;
 Elimination of HX (X = Cl, Br) from Haloalkenes on the Ru2Q2 (Q = S, Se)
 Core Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6006
_journal_page_last               6012
_journal_paper_doi               10.1021/ic020499t
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C32 H59 Cl F12 N6 O24 P4 Ru2 S4 Se2'
_chemical_formula_weight         1787.48
_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                82.398(4)
_cell_angle_beta                 89.546(4)
_cell_angle_gamma                84.426(3)
_cell_formula_units_Z            2
_cell_length_a                   12.217(3)
_cell_length_b                   14.474(3)
_cell_length_c                   18.817(4)
_cell_measurement_temperature    124(2)
_cell_volume                     3282.5(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      124(2)
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.871
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.3119
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21407
_diffrn_reflns_theta_full        28.95
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    1.942
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1780
_refine_diff_density_max         3.246
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         15141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.2360
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1037P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2452
_reflns_number_gt                5622
_reflns_number_total             15141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020499t_7.cif
_cod_data_source_block           secpc
_cod_original_cell_volume        3282.6(11)
_cod_database_code               4318853