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_1551204
_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            'C52 H142 N7 Na O7 Si12 Th2'
_chemical_formula_weight         1801.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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   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                 90.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   23.18(2)
_cell_length_c                   29.92(3)
_cell_measurement_reflns_used    674
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      2.74
_cell_volume                     8593(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1747
_diffrn_reflns_av_unetI/netI     0.2616
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31666
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.108
_diffrn_reflns_theta_max         24.108
_diffrn_reflns_theta_min         1.111
_exptl_absorpt_coefficient_mu    3.672
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.831
_refine_diff_density_min         -2.354
_refine_diff_density_rms         0.250
_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_number_restraints     787
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.2320
_refine_ls_R_factor_gt           0.1190
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+321.6902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6493
_reflns_number_total             13515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01960j2.cif
_cod_data_source_block           complex_Na1
_cod_original_cell_volume        8593(16)
_cod_database_code               1551204
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.527
_shelx_estimated_absorpt_t_max   0.838
_shelx_res_checksum              90116