Conversion of C[triple bond]C to CO in alkynyl-metal complexes: oxidation of carbon chains capped by carbon-tricobalt clusters.
Bruce, Michael I.; Humphrey, Paul A.; Zaitseva, Natasha N.; Nicholson, Brian K.; Skelton, Brian W.; White, Allan H.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 8801–8811; doi:10.1039/c002997c

data_7025725
_publ_section_title
;
 Conversion of C[triple bond]C to CO in alkynyl-metal complexes: oxidation
 of carbon chains capped by carbon-tricobalt clusters.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8801
_journal_page_last               8811
_journal_paper_doi               10.1039/c002997c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C69 H44 Co6 O15 P4'
_chemical_formula_sum            'C69 H44 Co6 O15 P4'
_chemical_formula_weight         1590.5
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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_date             2008-05-15T12:07:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                87.249(6)
_cell_angle_beta                 78.279(6)
_cell_angle_gamma                75.971(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7940(10)
_cell_length_b                   12.1450(10)
_cell_length_c                   24.9760(10)
_cell_measurement_reflns_used    6086
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.2824
_cell_measurement_theta_min      2.9917
_cell_volume                     3398.4(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.92
_diffrn_measured_fraction_theta_max 0.92
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0016318396
_diffrn_orient_matrix_UB_12      -0.0009871089
_diffrn_orient_matrix_UB_13      0.0290722299
_diffrn_orient_matrix_UB_21      0.0636598631
_diffrn_orient_matrix_UB_22      -0.0224121996
_diffrn_orient_matrix_UB_23      -0.0049547049
_diffrn_orient_matrix_UB_31      0.0088658481
_diffrn_orient_matrix_UB_32      0.0568088582
_diffrn_orient_matrix_UB_33      -0.001463804
_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     0.1071
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10982
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.63387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         10982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+49.8644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.167
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                7150
_reflns_number_total             10982
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c002997c.txt
_cod_data_source_block           br1417
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7025725