Rethinking Basic Concepts—Hydrogenation of Alkenes Catalyzed by Bench-Stable Alkyl Mn(I) Complexes
Weber, Stefan; Stöger, Berthold; Veiros, Luis F.; Kirchner, Karl; ACS Catalysis  (2019) 9715–; doi:10.1021/acscatal.9b03963

data_4514890
_publ_section_title
;
 Rethinking Basic Concepts---Hydrogenation of Alkenes Catalyzed by
 Bench-Stable Alkyl Mn(I) Complexes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              9715
_journal_paper_doi               10.1021/acscatal.9b03963
_journal_year                    2019
_chemical_formula_sum            'C20 H39 Mn O3 P2'
_chemical_formula_weight         444.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 98.639(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.654(3)
_cell_length_b                   14.455(3)
_cell_length_c                   13.866(3)
_cell_measurement_reflns_used    8589
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.47
_cell_measurement_theta_min      2.26
_cell_volume                     2309.3(9)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_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  0.0499
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30540
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.747
_diffrn_reflns_theta_min         2.047
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         8496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.6412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6732
_reflns_number_total             8496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b03963_si_002.cif
_cod_data_source_block           Mn_dippe_nPr_CO_3
_cod_original_cell_volume        2309.4(9)
_cod_database_code               4514890
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.918
_shelx_res_checksum              19679
_shelx_hkl_checksum              54486