Reactivity of [MoX(η3-allyl)(CO)2(N-N)] Complexes with Simple, Nonstabilized Carbanions
Julio Pérez; Lucía Riera; Víctor Riera; Santiago García-Granda; Esther García-Rodríguez; Journal of the American Chemical Society 123 (2001) 7469–7470; doi:10.1021/ja015538z

data_4115628
_publ_contact_author
;     Santiago Garc\'ia-Granda
      Departamento de Qu\'imica F\'isica y Anal\'itica
      Facultad de Qu\'imica
      Universidad de Oviedo
      Avda. Juli\'an Claver\'ia, 8
      33071 Oviedo
      Spain
;
_publ_contact_author_email       sgg@sauron.quimica.uniovi.es
_publ_contact_author_fax         '0034 98 5103125'
_publ_contact_author_phone       '0034 98 5103477'
_publ_section_title
;
 Reactivity of [MoX(\h3-allyl)(CO)2(N-N)] Complexes with Simple,
 Nonstabilized Carbanions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7469
_journal_page_last               7470
_journal_paper_doi               10.1021/ja015538z
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C18 H16 Cl Mo N2 O2'
_chemical_formula_weight         423.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 100.8(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.32(6)
_cell_length_b                   12.351(10)
_cell_length_c                   14.38(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      0.83
_cell_volume                     1626(13)
_computing_cell_refinement       'CRYSDA (Beurskens el al., 1992)'
_computing_data_collection
'CAD-4 Diffractometer Control Software (Enraf-Nonius, 1994)'
_computing_data_reduction        'REFLEX (local program)'
_computing_molecular_graphics    'PLATON (Spek,1992)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY (Beurskens el al., 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Nonius CAD4-diffractometer'
_diffrn_measurement_method       '/w-2/q technique'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3200
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        5.36
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 XABS2 (parkin et al., 1995)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+3.4089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                2023
_reflns_number_total             3200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja015538z_2.cif
_cod_data_source_block           3a
_cod_original_cell_volume        1626(12)
_cod_database_code               4115628