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_4318847
_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            'C31 H58 F12 N6 O24 P4 Ru2 S6'
_chemical_formula_weight         1645.21
_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                105.695(7)
_cell_angle_beta                 93.443(7)
_cell_angle_gamma                93.039(7)
_cell_formula_units_Z            2
_cell_length_a                   12.421(5)
_cell_length_b                   13.384(5)
_cell_length_c                   19.454(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3100(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_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  0.1121
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19966
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.905
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1660
_refine_diff_density_max         3.491
_refine_diff_density_min         -2.417
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         13892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0954
_refine_ls_shift/su_max          0.722
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1899P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2501
_refine_ls_wR_factor_ref         0.2816
_reflns_number_gt                9201
_reflns_number_total             13892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020499t_1.cif
_cod_data_source_block           sugk
_cod_database_code               4318847