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_4082505
_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         'C5 H5 Mn1 O1'
_chemical_formula_sum            'C10 H11 Mn O3'
_chemical_formula_weight         234.13
_chemical_name_systematic
;
(2,4-dimethyl-\e^5 ^-pentadienyl)tricarbonylmanganese
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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             2013-11-19T11:24:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8811(12)
_cell_length_b                   13.267(3)
_cell_length_c                   6.5236(13)
_cell_measurement_reflns_used    6775
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     504.76(19)
_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      172(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.974
_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      0.074758
_diffrn_orient_matrix_UB_12      -0.047517
_diffrn_orient_matrix_UB_13      -0.061947
_diffrn_orient_matrix_UB_21      -0.140352
_diffrn_orient_matrix_UB_22      0.017122
_diffrn_orient_matrix_UB_23      -0.040061
_diffrn_orient_matrix_UB_31      0.064131
_diffrn_orient_matrix_UB_32      0.146093
_diffrn_orient_matrix_UB_33      -0.015458
_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  0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6958
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_min         3.504
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.738
_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    1.54
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0183P)^2^+0.4472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                1101
_reflns_number_total             1179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om401017t_si_004.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        504.77(18)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4082505
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.831