Activation of the S-S Bonds of Alkyl Disulfides RSSR (R =Me, Et, Pr, Bun) by Heterodinuclear Phosphido-Bridged CpW(CO)2(μ-PPh2)Mo(CO)5
Md. Munkir Hossain; Hsiu-Mei Lin; Jun Zhu; Zhenyang Lin; Shin-Guang Shyu; Organometallics 25 (2006) 440–446; doi:10.1021/om050689m

data_4063299
_publ_section_title
;
 Activation of the S-S Bonds of Alkyl Disulfides RSSR (R \\db Me, Et,
 Pr, Bun) by Heterodinuclear Phosphido-Bridged CpW(CO)2(\m-PPh2)Mo(CO)5
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_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              440
_journal_page_last               446
_journal_paper_doi               10.1021/om050689m
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C35 H51 Mo O2 P S4 W'
_chemical_formula_weight         942.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-10-16T14:56:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.9100(10)
_cell_angle_beta                 100.3840(10)
_cell_angle_gamma                96.7380(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1712(2)
_cell_length_b                   14.0212(4)
_cell_length_c                   15.8563(4)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.87
_cell_volume                     1952.37(9)
_computing_cell_refinement       'Bruker X8APEX'
_computing_data_collection       'Bruker X8APEX'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73942
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    3.548
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.187
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.465
_refine_ls_extinction_coef       0.0175(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   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         10448
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          2.531
_refine_ls_shift/su_mean         0.145
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                7708
_reflns_number_total             10448
_reflns_threshold_expression     >2sigma(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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063299