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_4077132
_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_moiety         'Mo S2 P3 O3 C34 H39 '
_chemical_formula_sum            'C34 H39 Mo O3 P3 S2'
_chemical_formula_weight         748.65
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.052(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.9149(15)
_cell_length_b                   12.2355(22)
_cell_length_c                   28.591(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.09
_cell_measurement_theta_min      9.48
_cell_volume                     3455.0(10)
_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX ORTEP'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4500
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.65
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.7502
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             1539.06
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       '11298( 344)'
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.63
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     389
_refine_ls_number_reflns         3157
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.045
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          3157
_reflns_number_total             4500
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            om0207156.cif
_cod_data_source_block
ic2667_<?xmlnamespace_prefix_=_o_ns_=_urnschemas-microsoft-comofficeoffice_/>
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0001F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)+0.0001F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3455.1(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Mo S2 P3 O3 C34 H39 '
_cod_database_code               4077132