Experiments and Direct Dynamics Simulations that Probe η2-Arene/Aryl-Hydride Equilibria of Tungsten Benzene Complexes.
Smith, Jacob A.; Schouten, Anna; Wilde, Justin H.; Westendorff, Karl S.; Dickie, Diane A.; Ess, Daniel H.; Harman, W. Dean; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c08032

data_4135244
_publ_section_title
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 Experiments and Direct Dynamics Simulations that Probe
 \h2-Arene/Aryl-Hydride Equilibria of Tungsten Benzene Complexes.
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_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c08032
_journal_year                    2020
_chemical_formula_sum            'C33 H54 B F3 N7 O P W'
_chemical_formula_weight         847.46
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_cell_length_b                   24.788(3)
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_cell_measurement_reflns_used    7345
_cell_measurement_temperature    100.(2)
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_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_ambient_temperature      100.(2)
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_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.1442
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_diffrn_reflns_limit_k_max       30
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.174
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0288P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                4504
_reflns_number_total             7130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c08032_si_003.cif
_cod_data_source_block           Compound4A_4B
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_database_code               4135244
_shelx_res_checksum              77725
_shelx_hkl_checksum              95035