Extending interstitial tetrelides into carbides: synthesis, crystal, and electronic structure of RE2Co2AlC (RE=La, Pr, Nd)
Nesterenko, Sergey N.; Tursina, Anna; Kuznetsov, Alexey N.; Dalton Transactions  (2023) –; doi:10.1039/D3DT01877F

data_7713549
_publ_section_title
;
 Extending interstitial tetrelides into carbides: synthesis, crystal, and
 electronic structure of RE2Co2AlC (RE=La, Pr, Nd)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01877F
_journal_year                    2023
_chemical_formula_sum            'C Al Co2 Nd2'
_chemical_formula_weight         445.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-31 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1168(15)
_cell_length_b                   6.1131(17)
_cell_length_c                   8.792(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.36
_cell_measurement_theta_min      8.56
_cell_volume                     221.26(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            594
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         27.962
_diffrn_reflns_theta_min         3.203
_exptl_absorpt_coefficient_mu    16.038
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'WinGX (Farrugia, 1998)'
_exptl_crystal_colour            metallic_grey
_exptl_crystal_density_diffrn    6.684
_exptl_crystal_description       prism
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.102
_refine_diff_density_min         -3.941
_refine_diff_density_rms         0.625
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+2.1361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                315
_reflns_number_total             338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01877f2.cif
_cod_data_source_block           Nd2Co2AlC
_cod_database_code               7713549
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              62080