Bis(μ-9-anthrylmethylthiolato)bis[tricarbonyliron(I)](<i>Fe{—</i>Fe})
Shang Gao; Xiao-Jun Peng; Acta Crystallographica Section E 63 (2007) m1996–m1996; doi:10.1107/S160053680702524X

data_2214467
_publ_section_title
;
 Bis(\m-9-anthrylmethylthiolato)bis[tricarbonyliron(I)](<i>Fe{---</i>Fe})
;
_journal_coeditor_code           ZL2028
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1996
_journal_page_last               m1996
_journal_paper_doi               10.1107/S160053680702524X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe2 (C30 H22 S2) (C O)6]'
_chemical_formula_moiety         'C36 H22 Fe2 O6 S2'
_chemical_formula_sum            'C36 H22 Fe2 O6 S2'
_chemical_formula_weight         726.36
_chemical_name_systematic
;
Bis(\m-9-anthrylmethylthiolato)bis[tricarbonyliron(I)](Fe---Fe)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.218(4)
_cell_angle_beta                 88.973(4)
_cell_angle_gamma                86.239(5)
_cell_formula_units_Z            4
_cell_length_a                   11.471(4)
_cell_length_b                   16.990(6)
_cell_length_c                   17.698(6)
_cell_measurement_reflns_used    3698
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.66
_cell_measurement_theta_min      2.25
_cell_volume                     3238.6(19)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16289
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.6450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         11208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0432P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                7705
_reflns_number_total             11208
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2028.cif
_cod_data_source_block           I
_cod_original_cell_volume        3239(2)
_cod_database_code               2214467
_cod_database_fobs_code          2214467