A Bridging Side-on Allenylidene Dimolybdenum Complex without Carbonyl Stabilization
Ojo, Wilfried-Solo; Pétillon, François Y.; Schollhammer, Philippe; Talarmin, Jean; Muir, Kenneth W.; Organometallics 25 (2006) 5503–; doi:10.1021/om060663a

data_4074466
_publ_section_title
;
 A Bridging Side-on Allenylidene Dimolybdenum Complex without Carbonyl
 Stabilization
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5503
_journal_paper_doi               10.1021/om060663a
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C29 H31 B Cl2 F4 Mo2 S3'
_chemical_formula_weight         825.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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                 105.853(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4870(7)
_cell_length_b                   17.0280(12)
_cell_length_c                   19.0600(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3274.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.843
_diffrn_measured_fraction_theta_max 0.843
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23823
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.8007
_exptl_absorpt_correction_T_min  0.8007
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4888
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+3.9060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                3140
_reflns_number_total             4888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060663asi20060724_044630.cif
_cod_data_source_block           one
_cod_database_code               4074466