Influence of the N-N Coligand: C-C Coupling Instead of Formation of Imidazol-2-yl Complexes at {Mo(η(3)-allyl)(CO)2} Fragments. Theoretical and Experimental Studies.
Cebollada, Andrea; Viguri, Maialen Espinal; Pérez, Julio; Díaz, Jesús; López, Ramón; Riera, Lucía; Inorganic chemistry 54 (2015) 2580–2590; doi:10.1021/ic502729z

data_4342566
_publ_section_title
;
 Influence of the N-N Coligand: C-C Coupling Instead of Formation of
 Imidazol-2-yl Complexes at {Mo(\h(3)-allyl)(CO)2} Fragments. Theoretical
 and Experimental Studies.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2580
_journal_page_last               2590
_journal_paper_doi               10.1021/ic502729z
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C23 H32 F3 Mo N4 O5 S'
_chemical_formula_weight         629.53
_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                74.699(5)
_cell_angle_beta                 80.275(5)
_cell_angle_gamma                83.379(5)
_cell_formula_units_Z            2
_cell_length_a                   7.945(5)
_cell_length_b                   9.960(5)
_cell_length_c                   18.139(5)
_cell_measurement_reflns_used    1969
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.61
_cell_volume                     1360.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi 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  0.1346
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27495
_diffrn_reflns_theta_full        24.40
_diffrn_reflns_theta_max         24.40
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.619
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4322
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0829
_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^)+(0.1241P)^2^+2.3174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2271
_reflns_number_gt                3163
_reflns_number_total             4322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502729z_si_001.cif
_cod_data_source_block           ME601-compound4d
_cod_depositor_comments
'Adding full bibliography for 4342563--4342567.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342566