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_7003630
_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_absolute_configuration ad
_chemical_formula_moiety         'C36 H29 Co3 P2 O9'
_chemical_formula_sum            'C36 H29 Co3 O9 P2'
_chemical_formula_weight         844.4
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.968(2)
_cell_length_b                   12.618(2)
_cell_length_c                   24.770(5)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     3740.6(11)
_computing_cell_refinement       'CAD4 Version 5.0, (Schagen et al, 1989)'
_computing_data_collection       'CAD4 Version 5.0, (Schagen et al, 1989)'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 1996)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3673
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712.0
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.69
_refine_ls_abs_structure_details
' Absolute structure determined by Flack parameter'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.24
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     324
_refine_ls_number_reflns         2687
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.066
_reflns_number_gt                2687
_reflns_number_total             3673
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b717698h.txt
_cod_data_source_block           dsc139
_cod_original_cell_volume        3741(1)
_cod_original_formula_sum        'C36 H29 Co3 P2 O9'
_cod_database_code               7003630