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_7245813
_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            'La6 Ni7 Si4'
_chemical_formula_weight         1356.79
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_audit_creation_method           SHELXL-2014/7
_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                   6.0659(10)
_cell_length_b                   7.4882(12)
_cell_length_c                   29.682(5)
_cell_measurement_reflns_used    26857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.183
_cell_measurement_theta_min      2.745
_cell_volume                     1348.2(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            26857
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.183
_diffrn_reflns_theta_min         2.745
_exptl_absorpt_coefficient_mu    28.372
_exptl_absorpt_correction_T_max  0.144
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    6.684
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.307
_refine_diff_density_min         -2.102
_refine_diff_density_rms         0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0164P)^2^+28.4237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1995
_reflns_number_total             2503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01007k2.cif
_cod_data_source_block           La6Ni7Si4
_cod_database_code               7245813
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              79391
_shelx_hkl_checksum              92631