Facile arene C-H bond activation and alkane dehydrogenation with anionic LPt(II)Me2- in hydrocarbon-water systems (L = dimethyldi(2-pyridyl)borate).
Khaskin, Eugene; Zavalij, Peter Y; Vedernikov, Andrei N; Journal of the American Chemical Society 128 (2006) 13054–13055; doi:10.1021/ja0643570

data_4101371
_publ_section_title
;
 Facile arene C-H bond activation and alkane dehydrogenation with
 anionic LPt(II)Me2- in hydrocarbon-water systems (L =
 dimethyldi(2-pyridyl)borate).
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13054
_journal_page_last               13055
_journal_paper_doi               10.1021/ja0643570
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C16 H36 N, C24 H24 B N2 Pt'
_chemical_formula_sum            'C40 H60 B N3 Pt'
_chemical_formula_weight         788.81
_chemical_name_common            'Pt-B-complex tetrabutylammonium'
_chemical_name_systematic
;
tetra butylammonium dimethyl-2-dipyridyl-borane bis-phenyl platinum
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.982(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.177(4)
_cell_length_b                   18.665(6)
_cell_length_c                   15.421(5)
_cell_measurement_reflns_used    5434
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.2
_cell_volume                     3765(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      606,606,606,50,265
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0032143
_diffrn_orient_matrix_UB_12      0.0534045
_diffrn_orient_matrix_UB_13      -0.0045723
_diffrn_orient_matrix_UB_21      0.0509586
_diffrn_orient_matrix_UB_22      -0.0012105
_diffrn_orient_matrix_UB_23      -0.0430306
_diffrn_orient_matrix_UB_31      -0.0569086
_diffrn_orient_matrix_UB_32      -0.0041215
_diffrn_orient_matrix_UB_33      -0.0489446
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12674
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.21
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.89
_exptl_absorpt_coefficient_mu    3.757
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellowis
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_id                'Vedern/Khaskin Pt-complex + Bu4N'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.973
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         12738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                8678
_reflns_number_total             12738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0643570si20060620_010816.cif
_cod_data_source_block           1303
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4101371