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_4070254
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H43 Mo2 N2 O3 P1'
_chemical_formula_sum            'C31 H43 Mo2 N2 O3 P'
_chemical_formula_weight         714.52
_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_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                87.328(3)
_cell_angle_beta                 75.793(3)
_cell_angle_gamma                82.829(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7525(3)
_cell_length_b                   12.2232(3)
_cell_length_c                   14.5532(5)
_cell_measurement_reflns_used    11290
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.6465
_cell_measurement_theta_min      3.1271
_cell_measurement_wavelength     1.5418
_cell_volume                     1497.32(8)
_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    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'ONYX CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14309
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.71
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    7.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+10.4207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                4984
_reflns_number_total             5692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9006856_si_001.cif
_cod_data_source_block           compound7a
_cod_depositor_comments
;
The following automatic conversions were performed:
'__audit_creation_method' tag replaced with '_audit_creation_method'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_database_code               4070254