Phosphine-Substituted (η5-Pentadienyl) Manganese Carbonyl Complexes: Geometric Structures, Electronic Structures, and Energetic Properties of the Associative Substitution Mechanism, Including Isolation of the Slipped η3-Pentadienyl Associative Intermediate
de la Cruz Cruz, José Ignacio; Juárez-Saavedra, Patricia; Paz-Michel, Brenda; Leyva-Ramirez, Marco Antonio; Rajapakshe, Asha; Vannucci, Aaron K.; Lichtenberger, Dennis L.; Paz-Sandoval, M. Angeles; Organometallics 33 (2014) 278–; doi:10.1021/om401017t

data_4082507
_publ_section_title
;
 Phosphine-Substituted (\h5-Pentadienyl) Manganese Carbonyl Complexes:
 Geometric Structures, Electronic Structures, and Energetic Properties of
 the Associative Substitution Mechanism, Including Isolation of the
 Slipped \h3-Pentadienyl Associative Intermediate
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              278
_journal_paper_doi               10.1021/om401017t
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H20 Mn1 O2 P1'
_chemical_formula_sum            'C12 H20 Mn O2 P'
_chemical_formula_weight         282.19
_chemical_name_common            'Compound 3'
_chemical_name_systematic
;
(2,4-dimethyl-\e^5 ^-pentadienyl)dicarbonyltrimethyl
phosphinemanganese  
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2013-11-19T11:39:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.423(2)
_cell_length_b                   13.078(3)
_cell_length_c                   8.8164(18)
_cell_measurement_reflns_used    7861
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     1317.1(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.08477
_diffrn_orient_matrix_UB_12      -0.014871
_diffrn_orient_matrix_UB_13      0.05559
_diffrn_orient_matrix_UB_21      -0.06016
_diffrn_orient_matrix_UB_22      0.030685
_diffrn_orient_matrix_UB_23      0.065392
_diffrn_orient_matrix_UB_31      -0.045389
_diffrn_orient_matrix_UB_32      -0.068443
_diffrn_orient_matrix_UB_33      0.017239
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13816
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.872
_diffrn_reflns_theta_min         3.309
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.6991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                1419
_reflns_number_total             1628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om401017t_si_004.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C12 H20 Mn1 O2 P1'
_cod_database_code               4082507
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.86