Rhodium-Carbon Bond Energies in Tp'Rh(CNneopentyl)(CH2X)H: Quantifying Stabilization Effects in M-C Bonds
Yunzhe Jiao; Meagan E. Evans; James Morris; William W. Brennessel; William D. Jones; Journal of the American Chemical Society 135 (2013) 6994–7004; doi:10.1021/ja400966y

data_4119723
_publ_contact_author_address
;
 'Department of Chemistry, University of Rochester, Rochester,  
New York 14627'
;
_publ_contact_author_email       jones@chem.rochester.edu
_publ_contact_author_name        'William D. Jones'
_publ_section_title
;
 Rhodium-Carbon Bond Energies in Tp'Rh(CNneopentyl)(CH2X)H: Quantifying
 Stabilization Effects in M-C Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6994
_journal_page_last               7004
_journal_paper_doi               10.1021/ja400966y
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C26 H44 B Cl N7 O Rh'
_chemical_formula_sum            'C26 H44 B Cl N7 O Rh'
_chemical_formula_weight         619.85
_chemical_name_common            jonyj32
_chemical_name_systematic
; 
 Tp'Rh(CNneopentyl)(CH2O-t-Bu)Cl
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.747(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4424(13)
_cell_length_b                   19.1316(16)
_cell_length_c                   10.2475(9)
_cell_measurement_reflns_used    3525
_cell_measurement_temperature    100.0(5)
_cell_volume                     3021.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_sigmaI/netI    0.1250
_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            23090
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_correction_T_min  0.8752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Shedrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
'Flack H D (1983), 4235 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8483
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                5366
_reflns_number_total             8483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja400966y_si_004.cif
_cod_data_source_block           4-Cl
_cod_database_code               4119723