A two-coordinate manganese(0) complex with an unsupported mn-mg bond: allowing access to low coordinate homo- and heterobimetallic compounds.
Hicks, Jamie; Hoyer, Chad E.; Moubaraki, Boujemaa; Manni, Giovanni Li; Carter, Emma; Murphy, Damien M.; Murray, Keith S.; Gagliardi, Laura; Jones, Cameron; Journal of the American Chemical Society 136 (2014) 5283–5286; doi:10.1021/ja5021348

data_4121550
_publ_section_title
;
 A two-coordinate manganese(0) complex with an unsupported mn-mg bond:
 allowing access to low coordinate homo- and heterobimetallic compounds.
;
_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5283
_journal_page_last               5286
_journal_paper_doi               10.1021/ja5021348
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C83 H95 Cr Mn N2 Si2'
_chemical_formula_weight         1283.73
_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                75.459(2)
_cell_angle_beta                 83.817(2)
_cell_angle_gamma                70.909(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3698(4)
_cell_length_b                   13.9284(5)
_cell_length_c                   21.8462(8)
_cell_measurement_temperature    123(2)
_cell_volume                     3441.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Apex X8'
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21756
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         14108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0406P)^2^+0.6282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                9176
_reflns_number_total             14108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5021348_si_005.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 4121549--4121556.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4121550