Ancillary Ligand Effects on Carbon Dioxide-Ethylene Coupling at Zerovalent Molybdenum
Hanna, Brian S.; MacIntosh, Alex D.; Ahn, Steven; Tyler, Brian T.; Palmore, G. Tayhas R.; Williard, Paul G.; Bernskoetter, Wesley H.; Organometallics  (2014) 140625141928007–; doi:10.1021/om500324h

data_4083738
_publ_section_title
;
 Ancillary Ligand Effects on Carbon Dioxide-Ethylene Coupling at
 Zerovalent Molybdenum
;
_journal_name_full               Organometallics
_journal_page_first              140625141928007
_journal_paper_doi               10.1021/om500324h
_journal_year                    2014
_chemical_formula_sum            'C43 H45 Mo N4 P3'
_chemical_formula_weight         806.68
_chemical_name_common            wb31jul13
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 107.892(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.141(8)
_cell_length_b                   9.2291(18)
_cell_length_c                   21.136(5)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    198.(2)
_cell_measurement_theta_max      26.9750
_cell_measurement_theta_min      2.5249
_cell_volume                     8008(3)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      198.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63398
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'metallic pale gold-yellow'
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.248
_refine_diff_density_min         -1.952
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+176.2558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                6773
_reflns_number_total             8173
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500324h_si_001.cif
_cod_data_source_block           I
_cod_original_cell_volume        8008.(3)
_cod_database_code               4083738
_shelx_res_checksum              2523
_shelx_hkl_checksum              29784