Different p-block elements induce C<sub>3</sub>[111] octahedral distortion in titanium to generate an intense nonlinear effect.
Li, Zhenhua; Liang, Zhengli; Wan, Jiahao; Liu, Lehui; Wu, Chunxiang; Wang, Ping; Jiang, Xingxing; Lin, Zheshuai; Liu, Hongming; Chemical science 16 (2025) 3329–3335; doi:10.1039/d4sc06620k

data_1573697
_publ_section_title
;
 Different p-block elements induce C<sub>3</sub>[111] octahedral
 distortion in titanium to generate an intense nonlinear effect.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              3329
_journal_page_last               3335
_journal_paper_doi               10.1039/d4sc06620k
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'O7 S Te Ti'
_chemical_formula_sum            'O7 S Te Ti'
_chemical_formula_weight         319.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.062(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9516(3)
_cell_length_b                   7.6029(4)
_cell_length_c                   7.1865(4)
_cell_measurement_reflns_used    2040
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.9730
_cell_measurement_theta_min      2.9350
_cell_volume                     261.25(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2750
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.282
_diffrn_reflns_theta_min         2.935
_exptl_absorpt_coefficient_mu    7.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69894
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.062
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details
;
 Flack x determined using 446 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0.0093(15)
_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   1.070
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1127
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0080P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0453
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.727
_reflns_number_gt                1082
_reflns_number_total             1127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06620k2.cif
_cod_data_source_block           titeso2
_cod_depositor_comments          'Adding full bibliography for 1573697.cif.'
_cod_database_code               1573697
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.467
_shelx_estimated_absorpt_t_min   0.420
_olex2_refinement_description
;
;
_shelx_res_checksum              71274
_shelx_hkl_checksum              92595
_olex2_submission_special_instructions 'No special instructions were received'