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_7027887
_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(M-BuNCPh)]'
_chemical_formula_sum            'C18 H14 Co3 N O7 S'
_chemical_formula_weight         565.15
_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                104.259(13)
_cell_angle_beta                 101.344(13)
_cell_angle_gamma                83.24(2)
_cell_formula_units_Z            2
_cell_length_a                   8.797(2)
_cell_length_b                   15.793(3)
_cell_length_c                   8.5066(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      40
_cell_volume                     1120.1(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC5-R'
_diffrn_measurement_method       'omega-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3157
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        7
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.326
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   'empirical (10 psi scans)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.837
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.296
_refine_ls_goodness_of_fit_obs   1.148
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.296
_refine_ls_restrained_S_obs      1.148
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_obs          0.0529
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2068
_refine_ls_wR_factor_obs         0.1474
_reflns_number_observed          1986
_reflns_number_total             2931
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b707709sup1.cif
_cod_data_source_block           mm9610
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1120.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027887