Divergent Reactivity of Mixed-Ligand Manganese(I) Carbonyl‒Isocyanide Complexes toward Primary Amines
Ruiz, Javier; Garc\?ía, Lucía; Mejuto, Carmen; Perandones, Bernabé F.; Vivanco, Marilín; Organometallics 31 (2012) 6420–; doi:10.1021/om3006454

data_4079281
_publ_section_title
;
 Divergent Reactivity of Mixed-Ligand Manganese(I) Carbonyl--Isocyanide
 Complexes toward Primary Amines
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6420
_journal_paper_doi               10.1021/om3006454
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H22 Mn N4 O2, Cl O4'
_chemical_formula_sum            'C22 H22 Cl Mn N4 O6'
_chemical_formula_weight         528.83
_chemical_name_common            LG-65-B
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2011-05-23T16:50:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                109.083(2)
_cell_angle_beta                 100.883(3)
_cell_angle_gamma                97.698(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2685(16)
_cell_length_b                   9.6887(17)
_cell_length_c                   14.218(3)
_cell_measurement_reflns_used    2869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.24
_cell_measurement_wavelength     0.71073
_cell_volume                     1158.3(4)
_computing_cell_refinement       'APEX2 v2011.4-1 (Bruker AXS, 2011)'
_computing_data_collection       'APEX2 v2011.4-1 (Bruker AXS, 2011)'
_computing_data_reduction        'APEX2 v2011.4-1 (Bruker AXS, 2011)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker X8 kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11627
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.9237
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER AXS - SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+0.4876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                3718
_reflns_number_total             4858
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om3006454_si_003.cif
_cod_data_source_block           4b
_cod_database_code               4079281