Stepwise selenium transfer from tertiary phosphine selenides to [Ru3(CO)12]. Structural characterization of the primary product [Ru3(??3-Se)(??3-CO)(CO)7(PPh3)2]
Belletti, Daniele; Cauzzi, Daniele; Graiff, Claudia; Minarelli, Alex; Pattacini, Roberto; Predieri, Giovanni; Tiripicchio, Antonio; Journal of the Chemical Society, Dalton Transactions  (2002) 3160–; doi:10.1039/b203004g

data_7011696
_publ_section_title
;
 Stepwise selenium transfer from tertiary phosphine selenides to
 [Ru3(CO)12]. Structural characterization of the primary product
 [Ru3(??3-Se)(??3-CO)(CO)7(PPh3)2]
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3160
_journal_paper_doi               10.1039/b203004g
_journal_year                    2002
_chemical_formula_sum            'C45 H32 Cl2 O8 P2 Ru3 Se'
_chemical_formula_weight         1215.72
_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                86.91(3)
_cell_angle_beta                 66.61(2)
_cell_angle_gamma                88.75(3)
_cell_formula_units_Z            2
_cell_length_a                   11.614(4)
_cell_length_b                   20.341(5)
_cell_length_c                   10.685(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2313.4(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.554
_diffrn_measured_fraction_theta_max 0.554
_diffrn_measurement_device_type  'Siemens AED'
_diffrn_measurement_method       '\q/2\q scans method'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6240
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         3.34
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.989
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         6240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.3901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                4657
_reflns_number_total             6240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203004g.txt
_cod_data_source_block           al3hh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.3901P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.3901P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011696