A Mechanistic Change Results in 100 Times Faster CH Functionalization for Ethane versus Methane by a Homogeneous Pt Catalyst.
Konnick, Michael M.; Bischof, Steven M.; Yousufuddin, Muhammed; Hashiguchi, Brian G.; Ess, Daniel H.; Periana, Roy A.; Journal of the American Chemical Society 136 (2014) 10085–10094; doi:10.1021/ja504368r

data_4122145
_publ_section_title
;
 A Mechanistic Change Results in 100 Times Faster CH Functionalization for
 Ethane versus Methane by a Homogeneous Pt Catalyst.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10085
_journal_page_last               10094
_journal_paper_doi               10.1021/ja504368r
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C12 H11 F3 N4 O2 Pt'
_chemical_formula_weight         495.34
_chemical_name_systematic
; 
 ? 
;
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_cell_formula_units_Z            4
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_cell_length_c                   13.512(5)
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_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_number            11912
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_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    10.189
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.10
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_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0587
_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/[\s^2^(Fo^2^)+(0.0858P)^2^+19.7194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                4484
_reflns_number_total             5630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja504368r_si_002.cif
_cod_data_source_block           perianam
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122145.cif.
;
_cod_original_cell_volume        1383.5(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122145