Use of <sup>15</sup> N NMR spectroscopy to probe covalency in a thorium nitride
Staun, Selena L.; Sergentu, Dumitru-Claudiu; Wu, Guang; Autschbach, Jochen; Hayton, Trevor W.; Chemical Science 10 (2019) 6431–6436; doi:10.1039/C9SC01960J

data_1551205
_publ_section_title
;
 Use of <sup>15</sup> N NMR spectroscopy to probe covalency in a thorium
 nitride
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              6431
_journal_page_last               6436
_journal_paper_doi               10.1039/C9SC01960J
_journal_volume                  10
_journal_year                    2019
_chemical_formula_sum            'C56 H148 K N7 O8 Si12 Th2'
_chemical_formula_weight         1888.07
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-18 deposited with the CCDC.    2019-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                74.546(15)
_cell_angle_beta                 71.051(15)
_cell_angle_gamma                71.238(14)
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_cell_length_b                   14.617(4)
_cell_length_c                   14.620(4)
_cell_measurement_reflns_used    1777
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      2.3
_cell_volume                     2238.5(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.1496
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         1.496
_exptl_absorpt_coefficient_mu    3.569
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.246
_refine_diff_density_min         -2.456
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+56.9818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6812
_reflns_number_total             9312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01960j2.cif
_cod_data_source_block           complex_K1
_cod_original_cell_volume        2238.6(10)
_cod_database_code               1551205
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.617
_shelx_estimated_absorpt_t_max   multi-scan
_shelx_res_checksum              20422