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_1551206
_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            'C18 H56 N4 Si6 Th'
_chemical_formula_weight         729.24
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.497(6)
_cell_length_b                   18.497(6)
_cell_length_c                   16.973(4)
_cell_measurement_reflns_used    895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      2.19
_cell_volume                     5029(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8880
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.449
_diffrn_reflns_theta_max         24.449
_diffrn_reflns_theta_min         2.202
_exptl_absorpt_coefficient_mu    4.674
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.796
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.406
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         930
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.377
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0714
_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^)+(0.0001P)^2^+716.2777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                666
_reflns_number_total             930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01960j2.cif
_cod_data_source_block           complex_2
_cod_database_code               1551206
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              73350