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_7245810
_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            'La Ni2 Si'
_chemical_formula_weight         284.42
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-02-03 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.0263(3)
_cell_length_b                   4.0263(3)
_cell_length_c                   15.066(2)
_cell_measurement_reflns_used    116
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.93
_cell_measurement_theta_min      4.06
_cell_volume                     211.51(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            116
_diffrn_reflns_theta_full        31.93
_diffrn_reflns_theta_max         31.93
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    28.154
_exptl_absorpt_correction_T_max  0.2
_exptl_absorpt_correction_T_min  0.1
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'blessing, 1995'
_exptl_crystal_density_diffrn    6.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             381
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_coef       0.0266(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.6044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0334
_refine_ls_wR_factor_ref         0.0335
_reflns_number_gt                103
_reflns_number_total             116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce01007k2.cif
_cod_data_source_block           LaNi2Si
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7245810