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_1545544
_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            'C12 H10 N6 O7 Pb'
_chemical_formula_weight         557.45
_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   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
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_reflns_used    9995
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.81
_cell_volume                     1597.79(7)
_computing_cell_refinement       'APEX II, Bruker (2009)'
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_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22011
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       lozenge
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0318
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_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^)+(0.0348P)^2^+1.4119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
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_reflns_number_total             3986
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.061
_shelx_estimated_absorpt_t_max   0.144
_shelx_res_checksum              50026