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_7013457
_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_sum            'C43 H37 Co2 Fe O P S4'
_chemical_formula_weight         902.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_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-96
_cell_angle_alpha                90.00
_cell_angle_beta                 91.79(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.853(13)
_cell_length_b                   19.97(2)
_cell_length_c                   20.61(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      4
_cell_volume                     4053(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    SHELXTL-PC
_computing_structure_refinement  SHELXL-96
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.1296
_diffrn_reflns_av_sigmaI/netI    0.1813
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6687
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   'empirical \y scans'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6380
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                2930
_reflns_number_total             6380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308320a.txt
_cod_data_source_block           fecos
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0887P)^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^)+(0.0887P)^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        4055(8)
_cod_database_code               7013457