Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>-(μ-ethyl 3-mercaptopropionato-1κ<i>S</i>:2κ<i>S</i>)(μ-4-methylbenzoyl-1κ<i>O</i>:2κ<i>C</i>)(triphenylphosphine-1κ<i>P</i>)diiron(<i>Fe</i>—<i>Fe</i>)
Jin-Ting Liu; Yu-Chang Du; Yan-Jun Mao; Lei Zhang; Yun-Long Wu; Acta Crystallographica Section E 62 (2006) m642–m644; doi:10.1107/S1600536806006647

data_2208350
_publ_section_title
;Pentacarbonyl-1\k^2^<i>C</i>,2\k^3^<i>C</i>-(\m-ethyl
 3-mercaptopropionato-1\k<i>S</i>:2\k<i>S</i>)(\m-4-methylbenzoyl-1\k<i>O</i>:2\k<i>C</i>)(triphenylphosphine-1\k<i>P</i>)diiron(<i>Fe</i>---<i>Fe</i>)
;
_journal_coeditor_code           HK2004
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m642
_journal_page_last               m644
_journal_paper_doi               10.1107/S1600536806006647
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Fe2 (C8 H7 O) (C5 H9 O2 S) (C18 H15 P) (C O)5]'
_chemical_formula_moiety         'C36 H31 Fe2 O8 P S'
_chemical_formula_sum            'C36 H31 Fe2 O8 P S'
_chemical_formula_weight         766.34
_chemical_name_systematic
;
Pentacarbonyl-1\k^2^C'2\k^3^C-(\m-ethyl 3-mercaptopropionato-
1\kS:2\kS)(\m-4-methylbenzoyl-1\kO:2\kC)(triphenylphosphine-
1\kP)diiron(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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.3390(10)
_cell_angle_beta                 79.6690(10)
_cell_angle_gamma                65.9180(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4846(8)
_cell_length_b                   11.2367(9)
_cell_length_c                   16.7452(13)
_cell_measurement_reflns_used    6455
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.14
_cell_volume                     1762.0(2)
_computing_cell_refinement       'SAINT-NT (Bruker, 1998)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 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  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9686
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.8672
_exptl_absorpt_correction_T_min  0.5477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6455
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0759P)^2^+0.4104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                5591
_reflns_number_total             6455
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2004.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208350