Investigation of the Mechanism of Alkane Reductive Elimination and Skeletal Isomerization in Tp'Rh(CNneopentyl)(R)H Complexes: The Role of Alkane Complexes
Todd O. Northcutt; Douglas D. Wick; Andrew J. Vetter; William D. Jones; Journal of the American Chemical Society 123 (2001) 7257–7270; doi:10.1021/ja003944x

data_4115626
_publ_section_title
;
 Investigation of the Mechanism of Alkane Reductive Elimination and
 Skeletal Isomerization in Tp'Rh(CNneopentyl)(R)H Complexes: The Role of
 Alkane Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7257
_journal_page_last               7270
_journal_paper_doi               10.1021/ja003944x
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C28 H48 B Cl3 N7 Rh'
_chemical_formula_weight         702.80
_chemical_name_common            Tp'Rh(CNneopentyl)(n-hexyl)Cl
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.3380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6278(3)
_cell_length_b                   13.1465(3)
_cell_length_c                   17.4185(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    193(2)
_cell_volume                     3412.38(12)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19231
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    NA
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.096
_refine_ls_goodness_of_fit_obs   1.159
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.159
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_obs          0.0486
_refine_ls_shift/esd_max         1.551
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+2.4879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1257
_refine_ls_wR_factor_obs         0.1151
_reflns_number_observed          5903
_reflns_number_total             7782
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja003944x_2.cif
_cod_data_source_block           sad_jontn10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NA' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+2.4879P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+2.4879P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3412.37(12)
_cod_database_code               4115626