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_4075225
_publ_section_title
;
 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
;
_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_moiety         'C21.50 H31 B2 Cl F4 N6 O Pt '
_chemical_formula_sum            'C21.5 H31 B2 Cl F4 N6 O Pt'
_chemical_formula_weight         717.67
_chemical_name_systematic        ?
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.218(1)
_cell_angle_beta                 95.437(1)
_cell_angle_gamma                96.559(1)
_cell_formula_units_Z            4
_cell_length_a                   9.1331(2)
_cell_length_b                   12.6495(3)
_cell_length_c                   24.9106(5)
_cell_measurement_reflns_used    5829
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.50
_cell_volume                     2773.27(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Bruker SMART 1K'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    5.19
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_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
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_exptl_crystal_description       block
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_refine_diff_density_min         -1.63
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.041
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          7764
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_cod_data_source_file            om060137jsi20060213_044914.cif
_cod_data_source_block           c03104
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_formula_sum        'C21.50 H31 B2 Cl F4 N6 O Pt '
_cod_database_code               4075225