Reactivity of triruthenium thiophyne and furyne clusters: competitive S‒C and P‒C bond cleavage reactions and the generation of highly unsymmetrical alkyne ligands
Uddin, Md. Nazim; Begum, Noorjahan; Hassan, Mohammad R.; Hogarth, Graeme; Kabir, Shariff E.; Miah, Md. Arzu; Nordlander, Ebbe; Tocher, Derek A.; Dalton Transactions  (2008) 6219–6230; doi:10.1039/b806846a

data_7004416
_publ_section_title
;
 Reactivity of triruthenium thiophyne and furyne clusters: competitive
 S--C and P--C bond cleavage reactions and the generation of highly
 unsymmetrical alkyne ligands
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6219
_journal_page_last               6230
_journal_paper_doi               10.1039/b806846a
_journal_year                    2008
_chemical_formula_sum            'C44 H31 Br2 Cl3 O9 P3 Ru3'
_chemical_formula_weight         1365.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.2910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4093(14)
_cell_length_b                   11.1295(9)
_cell_length_c                   25.182(2)
_cell_measurement_temperature    150(2)
_cell_volume                     4869.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            41071
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.875
_exptl_absorpt_correction_T_max  0.8464
_exptl_absorpt_correction_T_min  0.4999
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.351
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         11631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+12.0281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                9271
_reflns_number_total             11631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b806846a.txt
_cod_data_source_block           str0535
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7004416