Third time's the charm: intricate non-centrosymmetric polymorphism in <i>Ln</i>SiP<sub>3</sub> (<i>Ln</i> = La and Ce) induced by distortions of phosphorus square layers.
Akopov, Georgiy; Mark, Justin; Viswanathan, Gayatri; Lee, Shannon J.; McBride, Brennan C.; Won, Juyeon; Perras, Frédéric A; Paterson, Alexander L.; Yuan, Bing; Sen, Sabyasachi; Adeyemi, Adedoyin N.; Zhang, Feng; Wang, Cai-Zhuang; Ho, Kai-Ming; Miller, Gordon J.; Kovnir, Kirill; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6463–6476; doi:10.1039/d1dt00845e

data_7707082
_publ_section_title
;
 Third time's the charm: intricate non-centrosymmetric polymorphism in
 <i>Ln</i>SiP<sub>3</sub> (<i>Ln</i> = La and Ce) induced by distortions
 of phosphorus square layers.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6463
_journal_page_last               6476
_journal_paper_doi               10.1039/d1dt00845e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'La P3 Si'
_chemical_formula_weight         259.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-28 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.9650(2)
_cell_length_b                   25.2125(10)
_cell_length_c                   5.8168(2)
_cell_measurement_reflns_used    12611
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.23
_cell_volume                     874.80(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Venture area-detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            12611
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         3.232
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.919
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.947
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(4)
_refine_ls_extinction_coef       0.00072(14)
_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   1.185
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1009
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+5.0836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0493
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                968
_reflns_number_total             1009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00845e2.cif
_cod_data_source_block           LaSiP3_Aea2
_cod_depositor_comments
'Adding full bibliography for 7707082--7707086.cif.'
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               7707082
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.437
_shelx_estimated_absorpt_t_max   0.556
_shelx_res_checksum              7573
_shelx_hkl_checksum              79122