Nature of previously reported thermally unstable products derived from the reaction of [Co2(CO)8] with PhSSPh, EtSSEt or PhSeSePh and of the reactions of these products with alkynes or isocyanides
Davies, John E.; Mays, Martin J.; Raithby, Paul R.; Sarveswaran, Vallipuram; Shields, Gregory P.; Journal of the Chemical Society, Dalton Transactions  (1998) 775–; doi:10.1039/a707709b

data_7027888
_publ_section_title
;
 Nature of previously reported thermally unstable products derived from
 the reaction of [Co2(CO)8] with PhSSPh, EtSSEt or PhSeSePh and of the
 reactions of these products with alkynes or isocyanides
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              775
_journal_paper_doi               10.1039/a707709b
_journal_year                    1998
_chemical_formula_structural     '[Co3(M3-S)(CO)7{PhCCHC(O)Ph}]'
_chemical_formula_sum            'C22 H11 Co3 O8 S'
_chemical_formula_weight         612.16
_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_method           SHELXL
_cell_angle_alpha                91.42(2)
_cell_angle_beta                 98.71(2)
_cell_angle_gamma                93.640(10)
_cell_formula_units_Z            2
_cell_length_a                   11.422(2)
_cell_length_b                   13.324(2)
_cell_length_c                   7.872(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1181.1(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC7-R'
_diffrn_measurement_method       'omega 2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3295
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   'empirical (10 psi scans)'
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_obs          0.0349
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+0.2776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0863
_refine_ls_wR_factor_obs         0.0778
_reflns_number_observed          2389
_reflns_number_total             3102
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b707709sup1.cif
_cod_data_source_block           mm9609
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+0.2776P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+0.2776P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027888