Directed Formation of Allene Complexes upon Reaction of Non-heteroatom-Substituted Manganese Alkynyl Carbene Complexes with Nucleophiles
Sentets, Stéphane; Serres, Rémi; Ortin, Yannick; Lugan, Noël; Lavigne, Guy; Organometallics 27 (2008) 2078–; doi:10.1021/om800060v

data_4071248
_publ_section_title
;
 Directed Formation of Allene Complexes upon Reaction of
 Non-heteroatom-Substituted Manganese Alkynyl Carbene Complexes with
 Nucleophiles
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2078
_journal_paper_doi               10.1021/om800060v
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C36 H30 Mn O2 P, C H2 Cl2 '
_chemical_formula_sum            'C37 H32 Cl2 Mn O2 P'
_chemical_formula_weight         665.44
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-11-05T11:02:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.194(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.054(4)
_cell_length_b                   14.1761(14)
_cell_length_c                   19.2790(18)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.64
_cell_volume                     6547.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6315
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+12.5721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                5158
_reflns_number_total             6315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800060v-file001.cif
_cod_data_source_block           complex_2a
_cod_original_cell_volume        6547.0(13)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_database_code               4071248