Dimolybdenum Cyclopentadienyl Complexes with Bridging Chalcogenophosphinidene Ligands
Belén Alvarez; M. Angeles Alvarez; Inmaculada Amor; M. Esther García; Daniel García-Vivó; Jaime Suárez; Miguel A. Ruiz; Inorganic Chemistry 51 (2012) 7810–7824; doi:10.1021/ic300869z

data_4329730
_publ_section_title
;
 Dimolybdenum Cyclopentadienyl Complexes with Bridging
 Chalcogenophosphinidene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7810
_journal_page_last               7824
_journal_paper_doi               10.1021/ic300869z
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H39 Mo2 O3 P1 S1'
_chemical_formula_sum            'C34 H46 Mo2 O3 P S'
_chemical_formula_weight         757.62
_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      2.2
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.632(5)
_cell_angle_beta                 104.006(4)
_cell_angle_gamma                97.960(4)
_cell_formula_units_Z            2
_cell_length_a                   10.678(3)
_cell_length_b                   11.279(3)
_cell_length_c                   14.708(4)
_cell_measurement_reflns_used    1429
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      27.885
_cell_measurement_theta_min      2.465
_cell_measurement_wavelength     0.71073
_cell_volume                     1690.1(8)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30246
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.8554
_exptl_absorpt_correction_T_min  0.5612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       prism
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.803
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0303P)^2^+1.5577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                6389
_reflns_number_total             7704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300869z_si_002_3.cif
_cod_data_source_block           syn8b
_cod_database_code               4329730