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_4340856
_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         'C51 H62 Mo N10'
_chemical_formula_sum            'C51 H62 Mo N10'
_chemical_formula_weight         911.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 108.925(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.259(7)
_cell_length_b                   22.629(9)
_cell_length_c                   11.801(5)
_cell_measurement_reflns_used    1161
_cell_measurement_temperature    123.(2)
_cell_measurement_theta_max      19.4538
_cell_measurement_theta_min      2.3587
_cell_volume                     4612(3)
_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)'
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_computing_publication_material  'Bruker APEX2 v2010.9-1 (Bruker AXS, 2010)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1260
_diffrn_reflns_av_sigmaI/netI    0.1015
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18219
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.03
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.733
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0645
_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^)+(0.0864P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                2940
_reflns_number_total             4084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501465v_si_001.cif
_cod_data_source_block           PyEtPDI2Mo
_cod_depositor_comments
'Adding full bibliography for 4340855--4340856.cif.'
_cod_original_cell_volume        4612.(3)
_cod_database_code               4340856
_shelx_res_checksum              85732
_shelx_hkl_checksum              69772