An Additional Isomer of the Neutral Dicarbollide Analogue of Ferrocene [Fe{C~2~B~9~H~10~(SMe~2~)}~2~]
Plešek, Jaromír; Štíbr, Bohumil; Cooke, Paul A.; Kennedy, John D.; McGrath, Thomas D.; Thornton-Pett, Mark; Acta Crystallographica Section C 54 (1998) 36–38; doi:10.1107/S0108270197012742

data_2006899
_publ_section_title
;
 An Additional Isomer of the Neutral Dicarbollide Analogue of Ferrocene
 [Fe{C~2~B~9~H~10~(SMe~2~)}~2~]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              36
_journal_page_last               38
_journal_paper_doi               10.1107/S0108270197012742
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Fe(C4 H16 B9 S)2]'
_chemical_formula_sum            'C8 H32 B18 Fe S2'
_chemical_formula_weight         442.89
_chemical_name_systematic
;
8,8'-bis(dimethylsulphido)-commo-3,3'-ferra-
bis(3,1,2-closo-ferradicarbadodecaborane(10))
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1891(9)
_cell_length_b                   10.5406(8)
_cell_length_c                   8.0819(8)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      16.16
_cell_volume                     1123.55(16)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'ORTEX5 (McArdle, 1996)'
_computing_publication_material
;
SHELXL93 (Sheldrick, 1993), PLATON (Spek, 1995)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method       \w/\q
_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  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4680
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.179
_refine_ls_abs_structure_details 'Flack (1983) paramter = -0.002(12)'
_refine_ls_abs_structure_Flack   -0.002(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.127
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_obs          .0165
_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^)+(0.0277P)^2^+0.1595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0452
_refine_ls_wR_factor_obs         .0450
_reflns_number_observed          1969
_reflns_number_total             1988
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1497.cif
_cod_data_source_block           bs8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.1595P] 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^)+(0.0277P)^2^+0.1595P] 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        1123.5(2)
_cod_original_formula_sum        'C8 H32 B18 Fe1 S2'
_cod_database_code               2006899
_cod_database_fobs_code          2006899