Syntheses, Reactivity, and Stereochemistry of η3-Allyl Dithio-Molybdenum Complexes: Crystal Structures ofendo-[Mo(η3-C3H5)(η2-S2CNC4H8)(CO)(η2-dppe)],endo-[Mo(η3-C3H5){η2-S2P(OEt)2}(CO)(η2-dppe)],exo-,endo-[Mo(η3-C3H5)(η2-S2CNC4H8)(CO)(η2-dppm)], andendo-[Mo(η3-C3H5){η2-S2P(OEt)2}(CO)(η2-dppm)]
Yih, Kuang-Hway; Lee, Gene-Hsiang; Huang, Shou-Ling; Wang, Yu; Organometallics 21 (2002) 5767–; doi:10.1021/om0207156

data_4077131
_publ_section_title
;
 Syntheses, Reactivity, and Stereochemistry of \h3-Allyl Dithio-Molybdenum
 Complexes:&#x00A0; Crystal Structures
 ofendo-[Mo(\h3-C3H5)(\h2-S2CNC4H8)(CO)(\h2-dppe)],endo-[Mo(\h3-C3H5){\h2-S2P(OEt)2}(CO)(\h2-dppe)],exo-,endo-[Mo(\h3-C3H5)(\h2-S2CNC4H8)(CO)(\h2-dppm)],
 andendo-[Mo(\h3-C3H5){\h2-S2P(OEt)2}(CO)(\h2-dppm)]
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5767
_journal_paper_doi               10.1021/om0207156
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C33 H37 Mo O3 P3 S2'
_chemical_formula_weight         734.60
_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_creation_method           SHELXL-97
_cell_angle_alpha                81.75(3)
_cell_angle_beta                 78.43(3)
_cell_angle_gamma                72.21(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6506(17)
_cell_length_b                   14.090(3)
_cell_length_c                   15.045(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.00
_cell_measurement_theta_min      9.40
_cell_volume                     1704.0(7)
_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        NRCSDP
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'NONIUS CAD4'
_diffrn_measurement_method       '\w--2\t 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_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4386
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.8527
_exptl_absorpt_correction_T_min  0.7075
_exptl_absorpt_correction_type   'empirical used psi-scan'
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4386
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_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0478P)^2^+0.1535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                3457
_reflns_number_total             4386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0207156.cif
_cod_data_source_block           ic2539
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1703.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077131