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_7025731
_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
;
?
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_cell_angle_alpha                111.300(4)
_cell_angle_beta                 98.819(4)
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_cell_length_a                   12.9662(6)
_cell_length_b                   14.5377(7)
_cell_length_c                   19.1896(9)
_cell_measurement_reflns_used    13727
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.4422
_cell_measurement_theta_min      3.569
_cell_volume                     3218.9(3)
_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini, Ruby'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_12      -0.0100918443
_diffrn_orient_matrix_UB_13      0.000800952
_diffrn_orient_matrix_UB_21      -0.0230204844
_diffrn_orient_matrix_UB_22      -0.0467767373
_diffrn_orient_matrix_UB_23      -0.0325812936
_diffrn_orient_matrix_UB_31      0.0094436778
_diffrn_orient_matrix_UB_32      0.0253330401
_diffrn_orient_matrix_UB_33      -0.0245870114
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51534
_diffrn_reflns_theta_full        35
_diffrn_reflns_theta_max         35
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_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.661
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_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.38
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_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.695
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         28302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0228P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                15333
_reflns_number_total             28302
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c002997c.txt
_cod_data_source_block           br1493
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7025731