Pd and Pt Catalyst Poisoning in the Study of Reaction Mechanisms: What Does the Mercury Test Mean for Catalysis?
Chernyshev, Victor M.; Astakhov, Alexander V.; Chikunov, Ilya E.; Tyurin, Roman V.; Eremin, Dmitry B.; Ranny, Gleb S.; Khrustalev, Victor N.; Ananikov, Valentine P.; ACS Catalysis 9 (2019) 2984–; doi:10.1021/acscatal.8b03683

data_4514732
_publ_section_title
;
 Pd and Pt Catalyst Poisoning in the Study of Reaction Mechanisms: What
 Does the Mercury Test Mean for Catalysis?
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              2984
_journal_paper_doi               10.1021/acscatal.8b03683
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C18 H20 Hg2 I4 N4'
_chemical_formula_sum            'C18 H20 Hg2 I4 N4'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 95.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   20.021(4)
_cell_length_c                   12.134(2)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0
_cell_measurement_theta_min      3.3
_cell_volume                     2574.9(8)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        iMosflm
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_computing_publication_material  SHELXTL
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96990
_diffrn_reflns_av_R_equivalents  0.0818
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_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.485
_diffrn_reflns_theta_min         3.320
_exptl_absorpt_coefficient_mu    27.600
_exptl_absorpt_correction_T_max  0.500
_exptl_absorpt_correction_T_min  0.050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.154
_refine_diff_density_min         -3.767
_refine_diff_density_rms         0.506
_refine_ls_extinction_coef       0.00151(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         5252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4132
_reflns_number_total             5252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b03683_si_003.cif
_cod_data_source_block           TR17
_cod_database_code               4514732
_shelx_estimated_absorpt_t_min   0.132
_shelx_estimated_absorpt_t_max   0.601
_shelxl_version_number           2014/6
_shelx_res_checksum              39551
_shelx_hkl_checksum              97971