The reaction of [{Co(?5-C5H5)}2{Fe(CO)2(PPh3)}(�3-S)(�3-CS)] and related complexes with carbon disulfide. Synthesis, structure and reactivity of [{Co(?5-C5H5)}2{Fe(CO)(L)}(�3-S)(�3-C2S3)] derivatives (L = PR3 and CNR)
Manning, Anthony R.; McAdam, C. John; Palmer, Anthony J.; Robinson, Brian H.; Simpson, Jim; Dalton Transactions  (2003) 4472–; doi:10.1039/b308320a

data_7013456
_publ_section_title
;
 The reaction of
 [{Co(?5-C5H5)}2{Fe(CO)2(PPh3)}(&#xFFFD;3-S)(&#xFFFD;3-CS)] and related
 complexes with carbon disulfide. Synthesis, structure and reactivity
 of [{Co(?5-C5H5)}2{Fe(CO)(L)}(&#xFFFD;3-S)(&#xFFFD;3-C2S3)]
 derivatives (L = PR3 and CNR)
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4472
_journal_paper_doi               10.1039/b308320a
_journal_year                    2003
_chemical_formula_moiety
'C32 H28 O P S4 Co2 Fe I, C H Cl3, 0.5(C6 H6)'
_chemical_formula_sum            'C36 H32 Cl3 Co2 Fe I O P S4'
_chemical_formula_weight         1046.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.2930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9130(7)
_cell_length_b                   20.9619(10)
_cell_length_c                   16.2086(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      1.60
_cell_volume                     4316.8(4)
_computing_cell_refinement       'SAINT (Siemens 1995)'
_computing_data_collection       'SMART (Siemens 1995)'
_computing_data_reduction        'SAINT (Siemens 1995)'
_computing_molecular_graphics
'TITAN (Hunter & Simpson 1997), SHELXTL-PC (Sheldrick 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.729
_diffrn_measured_fraction_theta_max 0.729
_diffrn_measurement_device_type  'Siemens SMART CD'
_diffrn_measurement_method       'Exposures over 0.3\% \f or \w rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12780
_diffrn_reflns_theta_full        23.39
_diffrn_reflns_theta_max         23.39
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.250
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.720984
_exptl_absorpt_correction_type   'Siemens SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2076
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         4746
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1014P)^2^+18.8032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.1874
_reflns_number_gt                4019
_reflns_number_total             4746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308320a.txt
_cod_data_source_block           fecomi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1014P)^2^+18.8032P] 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^)+(0.1014P)^2^+18.8032P] 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 21/n'
_cod_original_formula_sum        'C36 H32 O P S4 Cl3 Co2 Fe I'
_cod_database_code               7013456