Four ternary silicides in the La–Ni–Si system: from polyanionic layers to frameworks
Pani, Marcella; Provino, Alessia; Smetana, Volodymyr; Shtender, Vitalii; Bernini, Cristina; Mudring, Anja-Verena; Manfrinetti, Pietro; CrystEngComm  (2022) –; doi:10.1039/D2CE01007K

data_7245812
_publ_section_title
;
 Four ternary silicides in the La--Ni--Si system: from polyanionic layers
 to frameworks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01007K
_journal_year                    2022
_chemical_formula_sum            'La3 Ni3 Si2'
_chemical_formula_weight         649.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-03 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.501(2)
_cell_length_b                   14.316(4)
_cell_length_c                   6.1485(16)
_cell_measurement_reflns_used    6347
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.374
_cell_measurement_theta_min      3.606
_cell_volume                     660.3(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6347
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.374
_diffrn_reflns_theta_min         3.606
_exptl_absorpt_coefficient_mu    27.582
_exptl_absorpt_correction_T_max  0.22
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    6.529
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.290
_refine_ls_extinction_coef       0.0052(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   1.249
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0214
_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^)+(0.0136P)^2^+4.7274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1044
_reflns_number_total             1054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01007k2.cif
_cod_data_source_block           La3Ni3Si2
_cod_database_code               7245812
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              88062
_shelx_hkl_checksum              76006