Synthesis and structure of the organometallic MFe2(mu3-S)2 clusters (M = Mo or Fe).
Han, Jaehong; Coucouvanis, Dimitri; Dalton transactions (Cambridge, England : 2003)  (2005) 1234–1240; doi:10.1039/b419051c

data_7008200
_publ_section_title
;
 Synthesis and structure of the organometallic MFe2(mu3-S)2 clusters (M
 = Mo or Fe).
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1234
_journal_page_last               1240
_journal_paper_doi               10.1039/b419051c
_journal_year                    2005
_chemical_formula_sum            'C31 H49 Cl4 Fe2 Mo O7 P2 S2'
_chemical_formula_weight         1009.20
_chemical_name_common            (Cl4-cat)Mo(O)Fe2S2(PnPR3)2(CO)4
_chemical_name_systematic
;
(Cl4-cat)Mo(O)Fe2S2(PnPR3)2(CO)4
;
_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                103.6170(10)
_cell_angle_beta                 100.9500(10)
_cell_angle_gamma                94.6490(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4995(4)
_cell_length_b                   14.0311(5)
_cell_length_c                   16.7235(6)
_cell_measurement_temperature    158(2)
_cell_volume                     2108.39(14)
_computing_data_collection       'SMART CCD'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1553
_diffrn_reflns_av_sigmaI/netI    0.2402
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14750
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    1.441
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.556
_refine_diff_density_min         -2.418
_refine_diff_density_rms         0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.2164
_refine_ls_R_factor_gt           0.1149
_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^)+(0.1793P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2684
_refine_ls_wR_factor_ref         0.3231
_reflns_number_gt                2779
_reflns_number_total             6035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b419051c.txt
_cod_data_source_block           compoundII
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008200