Synthesis and Application in Catalysis of Planar Chiral (η5-Cyclohexadienyl)tricarbonylmanganese-Based Ligands
Rose-Munch, Françoise; Cetiner, Derya; Chavarot-Kerlidou, Murielle; Rose, Eric; Agbossou-Niedercorn, Francine; Chamoreau, Lise-Marie; Gontard, Geoffrey; Organometallics 30 (2011) 3530–; doi:10.1021/om200231p

data_4064637
_publ_section_title
;
 Synthesis and Application in Catalysis of Planar Chiral
 (\h5-Cyclohexadienyl)tricarbonylmanganese-Based Ligands
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3530
_journal_paper_doi               10.1021/om200231p
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C34 H34 Mn N O4 P1 Pd, F6 P'
_chemical_formula_sum            'C34 H34 F6 Mn N O4 P2 Pd'
_chemical_formula_weight         857.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.855(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.396(2)
_cell_length_b                   14.4156(19)
_cell_length_c                   16.0640(11)
_cell_measurement_reflns_used    205
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      3.3
_cell_volume                     3552.5(7)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND. Crystal Impact GbR, Bonn, Germany'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55362
_diffrn_reflns_theta_full        32.01
_diffrn_reflns_theta_max         32.01
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         12245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+1.0323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                7503
_reflns_number_total             12245
_reflns_threshold_expression     >2\s(I)
_cod_duplicate_entry             4064636
_cod_data_source_file            om200231p_si_001.cif
_cod_data_source_block           cd309
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4064637