Carbonylcyanometalates as building blocks: heterometallic complexes containing Mn(μ-CN)M (M = Cu, Au, Ni, Pd or Pt), Mn(μ-CN)Pd(μ-dppm)2Mn and Mn(μ-CN)M(μ-dppm)2Pd(μ-NC)Mn (M = Pt or Pd) chains of atoms and crystal structure of the mixed-metal cluster [Ru3{(μ3-NC)MnCp(CO)2}(μ-AuPPh3)(CO)10] †
Braunstein, Pierre; Oswald, Benoît; Tiripicchio, Antonio; Ugozzoli, Franco; Journal of the Chemical Society, Dalton Transactions  (2000) 2195–; doi:10.1039/b002292f

data_7009611
_publ_section_title
;
 Carbonylcyanometalates as building blocks: heterometallic complexes
 containing Mn(\m-C&#xE007;N)M (M&#x2005;=&#x2005;Cu, Au, Ni, Pd or
 Pt), Mn(\m-C&#xE007;N)Pd(\m-dppm)2Mn and
 Mn(\m-C&#xE007;N)M(\m-dppm)2Pd(\m-N&#xE007;C)Mn (M&#x2005;=&#x2005;Pt
 or Pd) chains of atoms and crystal structure of the mixed-metal
 cluster [Ru3{(\m3-NC)MnCp(CO)2}(\m-AuPPh3)(CO)10]&#x200A;&#x2020;
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2195
_journal_paper_doi               10.1039/b002292f
_journal_year                    2000
_chemical_formula_sum            'C36 H40 Au Mn N O12 P Ru3'
_chemical_formula_weight         1264.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                69.560(2)
_cell_angle_beta                 80.730(2)
_cell_angle_gamma                81.070(2)
_cell_formula_units_Z            2
_cell_length_a                   9.339(3)
_cell_length_b                   12.966(5)
_cell_length_c                   17.725(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1973.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.819
_diffrn_measured_fraction_theta_max 0.819
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4689
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    5.239
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1220
_refine_diff_density_max         1.055
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00018(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.715
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.715
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.171
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0081P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                4478
_reflns_number_total             4509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002292f.txt
_cod_data_source_block           fr1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0081P)^2^+0.0000P] 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^)+(0.0081P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7009611