Undecacarbonyl-μ~2~-methanethiolato-μ~2~-[(pyridin-2-yl)methanethiolato]-μ~4~-sulfido-tetrairon(II)(2 <i>Fe</i>—<i>Fe</i>)
Shi, Yao-Cheng; Lai, Liang; Shen, Wen-Bin; Yuan, Li-Min; Acta Crystallographica Section E 67 (2011) m1763–; doi:10.1107/S1600536811047751

data_2232962
_publ_section_title
;
 Undecacarbonyl-\m~2~-methanethiolato-\m~2~-[(pyridin-2-yl)methanethiolato]-\m~4~-sulfido-tetrairon(II)(2
 <i>Fe</i>---<i>Fe</i>)
;
_journal_coeditor_code           TK5011
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1763
_journal_paper_doi               10.1107/S1600536811047751
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe4 (C6 H6 N S) (C H3 S) S (C O)11]'
_chemical_formula_moiety         'C18 H9 Fe4 N O11 S3'
_chemical_formula_sum            'C18 H9 Fe4 N O11 S3'
_chemical_formula_weight         734.87
_chemical_name_systematic
;
Undecacarbonyl-\m~2~-methanethiolato-\m~2~-[(pyridin-2-yl)methanethiolato]-
\m~4~-sulfido-tetrairon(II)(2 <i>Fe</i>---<i>Fe</i>)
;
_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                 98.3238(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1253(3)
_cell_length_b                   28.9515(15)
_cell_length_c                   10.0376(11)
_cell_measurement_reflns_used    4914
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.17
_cell_volume                     2623.9(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and WinGX (Farrugia, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22650
_diffrn_reflns_theta_full        27.82
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    2.461
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0000P)^2^+7.4281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                4914
_reflns_number_total             6151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5011.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232962
_cod_database_fobs_code          2232962