Noncentrosymmetric tellurite halides created by a depolymerization strategy: toward strong SHG intensity and wide bandgap.
Zhou, Dan-Dan; Hu, Chun-Li; Zhang, Xin-Wei; Mao, Jiang-Gao; Kong, Fang; Chemical science 15 (2024) 19920–19927; doi:10.1039/d4sc06403h

data_1573060
_publ_section_title
;
 Noncentrosymmetric tellurite halides created by a depolymerization
 strategy: toward strong SHG intensity and wide bandgap.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              19920
_journal_page_last               19927
_journal_paper_doi               10.1039/d4sc06403h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'Al2 Br O9 Te3'
_chemical_formula_weight         660.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2024-08-29 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7796(5)
_cell_length_b                   6.8824(2)
_cell_length_c                   8.2042(2)
_cell_measurement_reflns_used    9390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4560
_cell_measurement_theta_min      3.5500
_cell_volume                     890.99(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10899
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    14.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21647
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1156
_refine_diff_density_max         2.949
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1564
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+4.9489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                1546
_reflns_number_total             1564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4sc06403h2.cif
_cod_data_source_block           Al2(OH)(TeO3)(Te2O5)Br
_cod_depositor_comments
'Adding full bibliography for 1573058--1573063.cif.'
_cod_database_code               1573060