Reactivity of Cp*Mo(NO)(CHCMe3) with Olefins and Dienes: C−H Activation Reactions of Molybdenacyclobutanes
Graham, Peter M.; Buschhaus, Miriam S. A.; Pamplin, Craig B.; Legzdins, Peter; Organometallics 27 (2008) 2840–; doi:10.1021/om800157s

data_4071412
_publ_section_title
;
 Reactivity of Cp*Mo(NO)(&#xE5FB;CHCMe3) with Olefins and Dienes:
 C&#x2212;H Activation Reactions of Molybdenacyclobutanes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2840
_journal_paper_doi               10.1021/om800157s
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C20 H33 Mo N O'
_chemical_formula_sum            'C20 H33 Mo N O'
_chemical_formula_weight         399.41
_chemical_name_common            'Compound 2A'
_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                84.830(5)
_cell_angle_beta                 85.483(5)
_cell_angle_gamma                68.227(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3346(8)
_cell_length_b                   8.4671(8)
_cell_length_c                   14.5068(14)
_cell_measurement_reflns_used    6332
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.9
_cell_volume                     945.70(16)
_computing_cell_refinement       'CrystalClear - TwinSolve'
_computing_data_collection       CrystalClear
_computing_data_reduction        'CrystalClear - TwinSolve'
_computing_molecular_graphics    ORTEP-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.823
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6332
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0289P)^2^+0.5517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                3327
_reflns_number_total             3600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800157s-file002.cif
_cod_data_source_block           hklf4_1
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071412