Transition-Metal Complexes Containing Alkynylsilyl Functionalized η6-Arene Ligands
Hoffmann, Florian; Wagler, Jörg; Roewer, Gerhard; Organometallics 32 (2013) 4531–; doi:10.1021/om400378s

data_4081250
_publ_section_title
;
 Transition-Metal Complexes Containing Alkynylsilyl Functionalized
 \h6-Arene Ligands
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4531
_journal_paper_doi               10.1021/om400378s
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C19 H16 Mo O3 Si'
_chemical_formula_sum            'C19 H16 Mo O3 Si'
_chemical_formula_weight         416.35
_chemical_melting_point          347
_chemical_name_common
;
(phenylethynyldimethylsilyl)benzenemolybdenumtricarbonyl 
;
_chemical_name_systematic
; 
 tricarbonyl[dimethyl(eta6-phenyl)phenylethynylsilane]molybdenum(0) 
;
_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                75.765(2)
_cell_angle_beta                 89.536(2)
_cell_angle_gamma                88.945(2)
_cell_formula_units_Z            8
_cell_length_a                   10.8693(3)
_cell_length_b                   13.4334(4)
_cell_length_c                   25.0323(8)
_cell_measurement_reflns_used    9685
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.42
_cell_volume                     3542.16(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            74304
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.8718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         20674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+1.3134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                15881
_reflns_number_total             20674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400378s_si_002.cif
_cod_data_source_block           fh19(compound9)
_cod_original_cell_volume        3542.16(18)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081250