Reactivity of Ph2P(Se)CH2C6H4CH2P(Se)Ph2 with [M3(CO)12] (M = Ru or Fe). Synthesis and Characterization of the New Carbene Cluster [Ru3(μ3-Se)(μ3-H)(μ2-PPh2)(CO)6(μ2-CHC6H4CH2PPh2)]
Daniele Belletti; Claudia Graiff; Chiara Massera; Alex Minarelli; Giovanni Predieri; Antonio Tiripicchio; Domenico Acquotti; Inorganic Chemistry 42 (2003) 8509–8518; doi:10.1021/ic034887m

data_4312710
_publ_contact_author
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  Dr. Claudia Graiff
  Dipartimento di Chimica GIAF, Universita' di Parma
  Parco Area delle Scienze 17/A, I-43100 Parma, Italy
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_publ_contact_author_email       claudia.graiff@unipr.it
_publ_section_title
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 Reactivity of Ph2P(Se)CH2C6H4CH2P(Se)Ph2 with [M3(CO)12] (M = Ru or Fe).
 Synthesis and Characterization of the New Carbene Cluster
 [Ru3(\m3-Se)(\m3-H)(\m2-PPh2)(CO)6(\m2-CHC6H4CH2PPh2)]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8509
_journal_page_last               8518
_journal_paper_doi               10.1021/ic034887m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C38 H28 O6 P2 Ru3 Se'
_chemical_formula_weight         1024.71
_chemical_name_systematic
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  ?

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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.212(4)
_cell_length_b                   12.963(3)
_cell_length_c                   18.904(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37
_cell_measurement_theta_min      20
_cell_volume                     3665.0(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Siemens AED'
_diffrn_measurement_method       '\q/2\q 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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8322
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         3.14
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.346
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.771
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.771
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.151
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                3745
_reflns_number_total             8035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034887msi20030730_124443_3.cif
_cod_data_source_block           al1ff
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0348P)^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^)+(0.0348P)^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 
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_cod_database_code               4312710