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_4342564
_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 H23 F3 Mo N4 O5 S'
_chemical_formula_weight         620.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 93.456(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.5194(3)
_cell_length_b                   11.1863(3)
_cell_length_c                   30.020(1)
_cell_measurement_reflns_used    7087
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      23.1845
_cell_measurement_theta_min      2.272
_cell_volume                     2855.72(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6136
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_refine_ls_R_factor_all          0.0720
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_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+6.1306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                4664
_reflns_number_total             6136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502729z_si_001.cif
_cod_data_source_block           AC29H1-compound4a
_cod_depositor_comments
'Adding full bibliography for 4342563--4342567.cif.'
_cod_original_cell_volume        2855.70(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4342564