A facile and novel route to unprecedented manganese C4 cumulenic complexes
Venkatesan, Koushik; Fernández, Francisco J.; Blacque, Olivier; Fox, Thomas; Alfonso, Montserrat; Schmalle, Helmut W.; Berke, Heinz; Chemical Communications  (2003) 2006–; doi:10.1039/b304882a

data_7113583
_publ_section_title
;
 A facile and novel route to unprecedented manganese C4 cumulenic
 complexes
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              2006
_journal_paper_doi               10.1039/b304882a
_journal_year                    2003
_chemical_formula_sum            'C55 H61 Mn O P2 Sn2'
_chemical_formula_weight         1092.30
_chemical_name_common
;
(eta$5!-cyclopentadienyl-manganese(i)-
bis(dimethylphosphino)ethane-bis(triphenyltin)-tetracumulene)
diethylether
;
_chemical_name_systematic
; 
[\h^5^-cyclopentadienyl-manganese(I)-bis(dimethylphosphino)ethane-
bis(triphenyltin)-tetracumulene] diethylether
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9343(10)
_cell_length_b                   21.6102(9)
_cell_length_c                   12.0206(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      2.55
_cell_volume                     5178.3(4)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    'PLATON, PLUTON (Spek, 1990, 1991)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       '\f oscillation scan'
_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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.1362
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54386
_diffrn_reflns_theta_full        30.34
_diffrn_reflns_theta_max         30.34
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ' image'
_diffrn_standards_interval_time  5.0
_diffrn_standards_number         '50 to 200'
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.8814
_exptl_absorpt_correction_T_min  0.7550
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Coppens et al. 1965'
_exptl_crystal_colour            olive-green
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.022(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         15414
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.799
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0350
_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^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                8294
_reflns_number_total             15414
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103833
_cod_data_source_file            b304882a.txt
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      'P na21'
_cod_database_code               7113583