FDHALO17: Prospects for 207Pb Solid-State NMR Studies of Lead Tetrel Bonds
Southern, Scott Alexander; Errulat, Dylan; Frost, Jamie; Gabidullin, Bulat; Bryce, David L.; Faraday Discuss.  (2017) –; doi:10.1039/C7FD00087A

data_1545545
_publ_section_title
;
 FDHALO17: Prospects for 207Pb Solid-State NMR Studies of Lead Tetrel
 Bonds
;
_journal_name_full               'Faraday Discuss.'
_journal_paper_doi               10.1039/C7FD00087A
_journal_year                    2017
_chemical_formula_sum            'C16 H15 N6 O2 Pb S2'
_chemical_formula_weight         594.65
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-01 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.216(3)
_cell_angle_gamma                90
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_cell_length_c                   18.917(6)
_cell_measurement_reflns_used    9871
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_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.23
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_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_collection       'APEX II (Bruker, 2009)'
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_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
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_exptl_absorpt_coefficient_mu    8.721
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4871
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_refine_ls_restrained_S_all      1.038
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4278
_reflns_number_total             4871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7fd00087a2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1987.9(11)
_cod_database_code               1545545
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.043
_shelx_estimated_absorpt_t_max   0.623
_shelx_res_checksum              30772