Hydride Abstraction from [MCpBz(CO)3H] (M = Mo, W; CpBz= C5(CH2Ph)5): New Cationic Complexes Stabilized by η5:η2-C5H4:C6H5Bonding of the Pentabenzylcyclopentadienyl Ligand
Antunes, M. Augusta; Alves, Luis G.; Namorado, Sónia; Ascenso, José R.; Veiros, Luis F.; Martins, Ana M.; Organometallics 31 (2012) 4387–; doi:10.1021/om300070m

data_4078423
_publ_section_title
;
 Hydride Abstraction from [MCpBz(CO)3H] (M = Mo, W; CpBz= C5(CH2Ph)5): New
 Cationic Complexes Stabilized by \h5:\h2-C5H4:C6H5Bonding of the
 Pentabenzylcyclopentadienyl Ligand
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              4387
_journal_paper_doi               10.1021/om300070m
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C44 H35 O4 W, C H2 Cl2, B F4'
_chemical_formula_sum            'C45 H37 B Cl2 F4 O4 W'
_chemical_formula_weight         983.31
_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                97.230(3)
_cell_angle_beta                 91.264(2)
_cell_angle_gamma                95.034(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8487(3)
_cell_length_b                   10.2715(3)
_cell_length_c                   19.8080(6)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.29
_cell_volume                     1979.08(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57051
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_T_max  30.12
_exptl_absorpt_correction_T_min  2.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         11533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+1.7225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                10367
_reflns_number_total             11533
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om300070m_si_001.cif
_cod_data_source_block           lasonian
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078423