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_4312712
_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            'C39 H28 Fe3 O7 P2 Se2'
_chemical_formula_weight         996.02
_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                 102.530(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.451(4)
_cell_length_b                   18.732(5)
_cell_length_c                   18.798(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3936(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23231
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    3.069
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0512P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                5462
_reflns_number_total             8764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034887msi20030730_124443_5.cif
_cod_data_source_block           pruebah
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_database_code               4312712