Migration and Insertion Processes in the Reactions of the Hydrocarbyl-Bridged Unsaturated Complexes [Mo2(η5-C5H5)2(μ-R)(μ-PCy2)(CO)2] (R = Me, CH2Ph, Ph) with CO and NO
Alvarez, M. Angeles; García, M. Esther; Martínez, M. Eugenia; Ramos, Alberto; Ruiz, Miguel A.; Organometallics 28 (2009) 6293–; doi:10.1021/om9006856

data_4070250
_publ_section_title
;
 Migration and Insertion Processes in the Reactions of the
 Hydrocarbyl-Bridged Unsaturated Complexes
 [Mo2(\h5-C5H5)2(\m-R)(\m-PCy2)(CO)2] (R = Me, CH2Ph, Ph) with CO and NO
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6293
_journal_paper_doi               10.1021/om9006856
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C33 H39 Mo2 O4 P1'
_chemical_formula_sum            'C33 H39 Mo2 O4 P'
_chemical_formula_weight         722.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-07-27T11:45:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                84.337(3)
_cell_angle_beta                 72.189(3)
_cell_angle_gamma                83.307(3)
_cell_formula_units_Z            4
_cell_length_a                   13.403(2)
_cell_length_b                   15.504(3)
_cell_length_c                   15.517(3)
_cell_measurement_reflns_used    1290
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.155
_cell_measurement_theta_min      2.72
_cell_volume                     3042.2(9)
_computing_cell_refinement       'Brucker Smart'
_computing_data_collection       'Brucker Smart'
_computing_data_reduction        'Brucker Smart'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32980
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.714
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         12335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.0975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                7844
_reflns_number_total             12335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9006856_si_001.cif
_cod_data_source_block           compound3b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_monochromador' tag replaced with
'_diffrn_radiation_monochromator'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_database_code               4070250