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_4318852
_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 H60 F12 N6 O24 P4 Ru2 S4 Se2'
_chemical_formula_weight         1753.04
_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                80.704(7)
_cell_angle_beta                 89.852(6)
_cell_angle_gamma                85.828(6)
_cell_formula_units_Z            2
_cell_length_a                   12.210(4)
_cell_length_b                   14.448(5)
_cell_length_c                   18.758(6)
_cell_measurement_temperature    124(2)
_cell_volume                     3256.8(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      124(2)
_diffrn_measured_fraction_theta_full 0.861
_diffrn_measured_fraction_theta_max 0.861
_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  0.1068
_diffrn_reflns_av_sigmaI/netI    0.1642
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22119
_diffrn_reflns_theta_full        29.34
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    1.915
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1748
_refine_diff_density_max         4.028
_refine_diff_density_min         -2.997
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         15376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.1130
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2893
_refine_ls_wR_factor_ref         0.3337
_reflns_number_gt                7932
_reflns_number_total             15376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020499t_6.cif
_cod_data_source_block           secm
_cod_original_cell_volume        3256.9(17)
_cod_database_code               4318852