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_7707084
_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           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_audit_creation_method           SHELXL-2014/7
_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                   5.9078(3)
_cell_length_b                   25.4382(10)
_cell_length_c                   5.7398(2)
_cell_measurement_reflns_used    8022
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      3.20
_cell_volume                     862.60(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0274
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8022
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.717
_diffrn_reflns_theta_min         3.203
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.074
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.003
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.749
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.33(2)
_refine_ls_extinction_coef       0.00114(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1904
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0167
_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^)+(0.0045P)^2^+2.0021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0395
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1868
_reflns_number_total             1904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00845e2.cif
_cod_data_source_block           LaSiP3_Pna21
_cod_depositor_comments
'Adding full bibliography for 7707082--7707086.cif.'
_cod_database_code               7707084
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.120
_shelx_estimated_absorpt_t_max   0.511
_shelx_res_checksum              97437
_shelx_hkl_checksum              64145