Reversible P‒C Coupling Reactions at the Unsaturated Dimolybdenum Carbyne Complex [Mo2(η5-C5H5)2(CPh)(μ-PCy2)(μ-SPh)(CO)]+
Alvarez, M. Angeles; García, M. Esther; García-Vivó, Daniel; Menéndez, Sonia; Ruiz, Miguel A.; Organometallics 31 (2012) 7181–; doi:10.1021/om300743q

data_4079434
_publ_section_title
;
 Reversible P--C Coupling Reactions at the Unsaturated Dimolybdenum
 Carbyne Complex [Mo2(\h5-C5H5)2(CPh)(\m-PCy2)(\m-SPh)(CO)]+
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              7181
_journal_paper_doi               10.1021/om300743q
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C35 H42 Mo2 P S, B F4, C H2 Cl2'
_chemical_formula_sum            'C36 H44 B Cl2 F4 Mo2 P S'
_chemical_formula_weight         889.34
_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      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.948(2)
_cell_angle_beta                 92.494(2)
_cell_angle_gamma                108.046(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2200(18)
_cell_length_b                   11.454(2)
_cell_length_c                   16.325(3)
_cell_measurement_reflns_used    905
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.33
_cell_measurement_wavelength     0.71073
_cell_volume                     1797.0(6)
_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, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0681
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7990
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.398374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.389
_refine_diff_density_min         -1.54
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7521
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                5293
_reflns_number_total             7521
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om300743q_si_002.cif
_cod_data_source_block           compound3
_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 
;
_cod_original_cell_volume        1797.1(5)
_cod_database_code               4079434