A Pentacoordinate Mn(II) Precatalyst That Exhibits Notable Aldehyde and Ketone Hydrosilylation Turnover Frequencies.
Ghosh, Chandrani; Mukhopadhyay, Tufan K.; Flores, Marco; Groy, Thomas L.; Trovitch, Ryan J.; Inorganic chemistry 54 (2015) 10398–10406; doi:10.1021/acs.inorgchem.5b01825

data_4346635
_publ_section_title
;
 A Pentacoordinate Mn(II) Precatalyst That Exhibits Notable Aldehyde and
 Ketone Hydrosilylation Turnover Frequencies.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10398
_journal_page_last               10406
_journal_paper_doi               10.1021/acs.inorgchem.5b01825
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C23 H23 Mn N5, C7 H8'
_chemical_formula_sum            'C30 H31 Mn N5'
_chemical_formula_weight         516.54
_chemical_name_common            Tufan_1_59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.230(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.803(3)
_cell_length_b                   17.331(4)
_cell_length_c                   13.280(3)
_cell_measurement_reflns_used    1691
_cell_measurement_temperature    123.(2)
_cell_measurement_theta_max      22.6532
_cell_measurement_theta_min      2.3503
_cell_volume                     2644.4(11)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XShell ver. 6.3.1 (Bruker AXS, 2004)'
_computing_publication_material  'Bruker APEX2 v2013.6-2 (Bruker-AXS, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10603
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.13
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+1.9847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                1858
_reflns_number_total             2348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01825_si_002.cif
_cod_data_source_block           PyEtPDEAMn
_cod_original_cell_volume        2644.4(10)
_cod_database_code               4346635
_shelx_res_checksum              6473
_shelx_hkl_checksum              42001