Organometallic Cluster Complexes with Face-Capping Arene Ligands. 8. Nucleophilic Reactivity of Cluster Complexes with Face-Capping Arene Ligands: Metal vs Ligand Protonation†
Wadepohl, Hubert; Calhorda, Maria José; Herrmann, Michael; Jost, Christof; Lopes, Pedro E. M.; Pritzkow, Hans; Organometallics 15 (1996) 5622–; doi:10.1021/om9605692

data_4078366
_publ_section_title
;
 Organometallic Cluster Complexes with Face-Capping Arene Ligands. 8.
 Nucleophilic Reactivity of Cluster Complexes with Face-Capping Arene
 Ligands:&#x00A0; Metal vs Ligand Protonation&#x2020;
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_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5622
_journal_paper_doi               10.1021/om9605692
_journal_volume                  15
_journal_year                    1996
_chemical_formula_sum            'C48.5 H46 B Cl Co3'
_chemical_formula_weight         851.90
_chemical_name_common
'[(CpCo)3(alpha-methylstyrene)]+[BPh4]- / 0.5 CH2Cl2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.942(9)
_cell_length_b                   17.686(9)
_cell_length_c                   24.178(12)
_cell_measurement_temperature    293(2)
_cell_volume                     7811(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6885
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00000(2)
_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_all   1.006
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_restrained_S_obs      1.140
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_obs          0.0447
_refine_ls_shift/esd_max         -0.649
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+9.5939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1109
_refine_ls_wR_factor_obs         0.0878
_reflns_number_observed          3615
_reflns_number_total             6885
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om9605692.cif
_cod_data_source_block           mhe3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+9.5939P] 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^+9.5939P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7810.5(67)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C48.50 H46 B Cl Co3'
_cod_database_code               4078366