Unexpected Preparation of Butterfly Fe/S Cluster Complexes Containing a Quaternary Phosphorus Atom via Reactions of the Anions (μ-RS)(μ-S-)Fe2(CO)6and (μ-RS)(μ-S-)[Fe2(CO)6]2(μ4-S) with Diphenylchlorophosphine
Song, Li-Cheng; Zeng, Guang-Huai; Hu, Qing-Mei; Ge, Jian-Hua; Lou, Shao-Xia; Organometallics 24 (2005) 16–; doi:10.1021/om049372x

data_4075766
_publ_section_title
;
 Unexpected Preparation of Butterfly Fe/S Cluster Complexes Containing a
 Quaternary Phosphorus Atom via Reactions of the Anions
 (\m-RS)(\m-S-)Fe2(CO)6and (\m-RS)(\m-S-)[Fe2(CO)6]2(\m4-S) with
 Diphenylchlorophosphine
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              16
_journal_paper_doi               10.1021/om049372x
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C42 H32 Cl2 Fe2 O5 P2 S2'
_chemical_formula_weight         925.34
_chemical_name_systematic
; 
 ? 
;
_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                84.964(16)
_cell_angle_beta                 83.658(16)
_cell_angle_gamma                89.174(17)
_cell_formula_units_Z            2
_cell_length_a                   10.074(9)
_cell_length_b                   13.125(12)
_cell_length_c                   15.977(14)
_cell_measurement_reflns_used    827
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.57
_cell_volume                     2091(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.1048
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11804
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.839543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0073(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0761P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                4788
_reflns_number_total             8382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049372xsi20041115_090655.cif
_cod_data_source_block           021218c
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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_original_cell_volume        2092(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075766