Metal-Mediated C-C Bond Making and Breaking: First Direct Evidence for a Reversible Migration of a Benzyl Group along a Metal-Carbon Bond
Albrecht, Martin; Gossage, Robert A.; Spek, Anthony L.; van Koten, Gerard; Journal of the American Chemical Society 121 (1999) 11898–11899; doi:10.1021/ja992494+

data_4116646
_publ_contact_author_address
;
    Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_name        'Dr. A. L. Spek'
_publ_section_title
;
 Metal-Mediated C-C Bond Making and Breaking: First Direct Evidence for a
 Reversible Migration of a Benzyl Group along a Metal-Carbon Bond
;
_journal_coden_ASTM              JACSAT
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11898
_journal_page_last               11899
_journal_paper_doi               10.1021/ja992494+
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C19 H26 Br N2 O Pt, B F4'
_chemical_formula_sum            'C19 H26 B Br F4 N2 O Pt'
_chemical_formula_weight         660.21
_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'
_cell_angle_alpha                90
_cell_angle_beta                 113.340(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6996(10)
_cell_length_b                   12.3935(11)
_cell_length_c                   15.8708(13)
_cell_measurement_temperature    150
_cell_volume                     2112.9(3)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  'Nonius CAD4T'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8803
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    8.58
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   PLATON/DELABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.380
_refine_diff_density_max         1.150
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0273
_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/[^2^(FO^2^)+(0.0317P)^2^+1.3330P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                3750
_reflns_number_total             4372
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja9924942B.cif
_cod_data_source_block           s1949a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4116646