Ethylene Insertion in Tp‘Pt(Ph)(η2-CH2CH2) and C−H Activation of Ethylbenzene to Form a Platinum(IV)ortho-Metalated Phenethyl Complex
MacDonald, Margaret G.; Kostelansky, Cynthia Norris; White, Peter S.; Templeton, Joseph L.; Organometallics 25 (2006) 4560–; doi:10.1021/om060137j

data_4075223
_publ_section_title
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 Ethylene Insertion in Tp&#x2018;Pt(Ph)(\h2-CH2CH2) and C&#x2212;H
 Activation of Ethylbenzene to Form a Platinum(IV)ortho-Metalated
 Phenethyl Complex
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_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4560
_journal_paper_doi               10.1021/om060137j
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C27 H36 B N6 Pt'
_chemical_formula_weight         650.52
_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
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.090(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0135(8)
_cell_length_b                   24.027(3)
_cell_length_c                   14.0296(14)
_cell_measurement_reflns_used    8924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.97
_cell_measurement_theta_min      2.71
_cell_volume                     2667.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0604
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            202152
_diffrn_reflns_theta_full        50.00
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    5.287
_exptl_absorpt_correction_T_max  0.6199
_exptl_absorpt_correction_T_min  0.5043
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.078
_refine_diff_density_min         -6.767
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.00171(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_parameters     364
_refine_ls_number_reflns         27982
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_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.4485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                23869
_reflns_number_total             27982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060137jsi20060213_044823.cif
_cod_data_source_block           c05386
_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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4075223