Preparation and Hydrosilylation Activity of a Molybdenum Carbonyl Complex That Features a Pentadentate Bis(imino)pyridine Ligand.
Pal, Raja; Groy, Thomas L.; Bowman, Amanda C.; Trovitch, Ryan J.; Inorganic chemistry 53 (2014) 9357–9365; doi:10.1021/ic501465v

data_4340855
_publ_section_title
;
 Preparation and Hydrosilylation Activity of a Molybdenum Carbonyl Complex
 That Features a Pentadentate Bis(imino)pyridine Ligand.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9357
_journal_page_last               9365
_journal_paper_doi               10.1021/ic501465v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C42 H46 Mo N3 O1.50 P2'
_chemical_formula_sum            'C42 H46 Mo N3 O1.5 P2'
_chemical_formula_weight         774.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.3630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4934(9)
_cell_length_b                   21.9925(16)
_cell_length_c                   14.9835(11)
_cell_measurement_reflns_used    1370
_cell_measurement_temperature    123.(2)
_cell_measurement_theta_max      19.1380
_cell_measurement_theta_min      2.2492
_cell_volume                     3713.1(5)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection
'Bruker Instrument Service v2010, 9, 0, 0 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'XShell ver. 6.3.1 (Bruker AXS, 2004)'
_computing_publication_material  'Bruker APEX2 v2010.9-1 (Bruker AXS, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30677
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.85
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  .99
_exptl_absorpt_correction_T_min  .95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .03
_refine_diff_density_max         1.087
_refine_diff_density_min         -1.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+2.5637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                4493
_reflns_number_total             6808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501465v_si_002.cif
_cod_data_source_block           Ph2PPrPDIMoCO
_cod_depositor_comments
'Adding full bibliography for 4340855--4340856.cif.'
_cod_original_formula_sum        'C42 H46 Mo N3 O1.50 P2'
_cod_database_code               4340855
_shelx_res_checksum              59470
_shelx_hkl_checksum              98938