Electronic Structure and Multisite Basicity of the Pyramidal Phosphinidene-Bridged Dimolybdenum Complex [Mo2(η(5)-C5H5)(μ-κ(1):κ(1),η(5)-PC5H4)(η(6)-C6H3(t)Bu3)(CO)2(PMe3)].
Albuerne, Isabel G.; Alvarez, M. Angeles; García, M Esther; García-Vivó, Daniel; Ruiz, Miguel A.; Inorganic chemistry 54 (2015) 9810–9820; doi:10.1021/acs.inorgchem.5b01527

data_4346439
_publ_section_title
;
 Electronic Structure and Multisite Basicity of the Pyramidal
 Phosphinidene-Bridged Dimolybdenum Complex
 [Mo2(\h(5)-C5H5)(\m-\k(1):\k(1),\h(5)-PC5H4)(\h(6)-C6H3(t)Bu3)(CO)2(PMe3)].
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9810
_journal_page_last               9820
_journal_paper_doi               10.1021/acs.inorgchem.5b01527
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C32 H12 B F24, C34 H51 Mo2 O2 P2 S'
_chemical_formula_sum            'C66 H63 B F24 Mo2 O2 P2 S'
_chemical_formula_weight         1640.85
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.993(3)
_cell_angle_beta                 96.910(2)
_cell_angle_gamma                99.567(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8776(3)
_cell_length_b                   14.1536(5)
_cell_length_c                   19.0721(6)
_cell_measurement_reflns_used    12948
_cell_measurement_temperature    149.9(4)
_cell_measurement_theta_max      69.3950
_cell_measurement_theta_min      3.2530
_cell_measurement_wavelength     1.54184
_cell_volume                     3496.09(19)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      149.9(4)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_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  0.045
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29065
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.718
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    4.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.623
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     869
_refine_ls_number_reflns         12870
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1347P)^2^+8.8731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2473
_reflns_number_gt                10707
_reflns_number_total             12870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01527_si_002.cif
_cod_data_source_block           compound7
_cod_original_cell_volume        3496.08(19)
_cod_database_code               4346439