Novel Substitutions of 1-Alkoxy- and 1-Arylsulfonyloxy-η-Allylmolybdenum Complexes. A Case for η-Alkenyl Carbene Complexes as Intermediates.
Coombs, Thomas C.; Huang, Wenwei; Garnier-Amblard, Ethel C; Liebeskind, Lanny S.; Organometallics 29 (2010) 5083–5097; doi:10.1021/om100305f

data_4066129
_publ_section_title
;
 Novel Substitutions of 1-Alkoxy- and 1-Arylsulfonyloxy-\h-Allylmolybdenum
 Complexes. A Case for \h-Alkenyl Carbene Complexes as Intermediates.
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5083
_journal_page_last               5097
_journal_paper_doi               10.1021/om100305f
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C32 H41 B Mo N6 O5 S'
_chemical_formula_sum            'C32 H41 B Mo N6 O5 S'
_chemical_formula_weight         728.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_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                117.430(2)
_cell_angle_beta                 91.938(2)
_cell_angle_gamma                103.496(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2747(5)
_cell_length_b                   14.2031(7)
_cell_length_c                   15.1516(7)
_cell_measurement_reflns_used    6333
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.55
_cell_measurement_theta_min      8.77
_cell_volume                     1699.35(15)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.763
_diffrn_measured_fraction_theta_max 0.763
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7555
_diffrn_reflns_theta_full        65.79
_diffrn_reflns_theta_max         65.79
_diffrn_reflns_theta_min         8.14
_exptl_absorpt_coefficient_mu    4.128
_exptl_absorpt_correction_T_max  0.7336
_exptl_absorpt_correction_T_min  0.3807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs, Sheldrick'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
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_refine_diff_density_max         2.149
_refine_diff_density_min         -1.355
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_refine_ls_extinction_coef       0.0011(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_parameters     422
_refine_ls_number_reflns         7555
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0937
_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^)+(0.1800P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2173
_refine_ls_wR_factor_ref         0.2188
_reflns_number_gt                7040
_reflns_number_total             7555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100305f_si_002.cif
_cod_data_source_block           +_-_4e
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066129