The dimerisation of carbon disulfide on Fe centres. Some new tetrathiolene complexes of iron
Cromhout, Natalie L.; Manning, Anthony R.; McAdam, C. John; Palmer, Anthony J.; Rieger, Anne L.; Rieger, Philip H.; Robinson, Brian H.; Simpson, Jim; Dalton Transactions  (2003) 2224–; doi:10.1039/b303186a

data_7012976
_publ_section_title
;
 The dimerisation of carbon disulfide on Fe centres. Some new
 tetrathiolene complexes of iron
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2224
_journal_paper_doi               10.1039/b303186a
_journal_year                    2003
_chemical_formula_moiety         'C40 H84 Fe2 O14 P4 S4'
_chemical_formula_sum            'C40 H84 Fe2 O14 P4 S4'
_chemical_formula_weight         1152.89
_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-97
_cell_angle_alpha                78.93(2)
_cell_angle_beta                 82.73(2)
_cell_angle_gamma                86.46(2)
_cell_formula_units_Z            1
_cell_length_a                   11.168(4)
_cell_length_b                   11.255(4)
_cell_length_c                   12.083(4)
_cell_measurement_reflns_used    7182
_cell_measurement_temperature    146(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      1.73
_cell_volume                     1477.4(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL 1994'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 1997) & TITAN2000 (Hunter & Simpson 1999)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 1997) & TITAN2000 (Hunter & Simpson 1999)
;
_diffrn_ambient_temperature      146(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       'Area detector \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  0.1166
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7182
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62055
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.025
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+7.8708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                4369
_reflns_number_total             5344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303186a.txt
_cod_data_source_block           compound2c
_cod_database_code               7012976