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_4318849
_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            'C33 H64 F12 N6 O24 P4 Ru2 S4 Se2'
_chemical_formula_weight         1769.08
_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                106.016(10)
_cell_angle_beta                 91.271(14)
_cell_angle_gamma                91.651(12)
_cell_formula_units_Z            2
_cell_length_a                   12.751(7)
_cell_length_b                   13.084(8)
_cell_length_c                   21.728(13)
_cell_measurement_temperature    293(2)
_cell_volume                     3481(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1270
_diffrn_reflns_av_sigmaI/netI    0.5353
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22804
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         15968
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.3564
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.643
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.2472
_reflns_number_gt                3685
_reflns_number_total             15968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020499t_3.cif
_cod_data_source_block           semb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318849