Chiral and achiral phosphine derivatives of alkylidyne tricobalt carbonyl clusters as catalyst precursors for (asymmetric) inter- and intramolecular Pauson‒Khand reactions
Moberg, Viktor; Mottalib, M. Abdul; Sauer, Désirée; Poplavskaya, Yulia; Craig, Donald C.; Colbran, Stephen B.; Deeming, Antony J.; Nordlander, Ebbe; Dalton Transactions  (2008) 2442–2453; doi:10.1039/b717698h

data_7003629
_publ_section_title
;
 Chiral and achiral phosphine derivatives of alkylidyne tricobalt
 carbonyl clusters as catalyst precursors for (asymmetric) inter- and
 intramolecular Pauson--Khand reactions
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              2442
_journal_page_last               2453
_journal_paper_doi               10.1039/b717698h
_journal_year                    2008
_chemical_formula_sum            'C31 H34 Co3 O6 P3'
_chemical_formula_weight         772.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.346(3)
_cell_angle_beta                 115.601(3)
_cell_angle_gamma                94.383(3)
_cell_formula_units_Z            1
_cell_length_a                   10.1219(18)
_cell_length_b                   10.4665(19)
_cell_length_c                   10.5068(19)
_cell_measurement_temperature    293(2)
_cell_volume                     859.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7355
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  0.9110
_exptl_absorpt_correction_T_min  0.5865
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6667
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                5456
_reflns_number_total             6667
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b717698h.txt
_cod_data_source_block           str0077a
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7003629