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_1573063
_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_absolute_configuration unk
_chemical_formula_moiety         'Ga2 O9 Te3, 0.5(Br), 0.5(Cl)'
_chemical_formula_sum            'Br0.5 Cl0.5 Ga2 O9 Te3'
_chemical_formula_weight         723.928
_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_Int_Tables_number      29
_audit_creation_date             2024-08-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-29 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8664(14)
_cell_length_b                   6.9672(6)
_cell_length_c                   8.3796(7)
_cell_measurement_reflns_used    5414
_cell_measurement_temperature    292.15
_cell_measurement_theta_max      29.9680
_cell_measurement_theta_min      2.8630
_cell_volume                     926.32(14)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      292.15
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10603
_diffrn_reflns_point_group_measured_fraction_full 0.9951
_diffrn_reflns_point_group_measured_fraction_max 0.9951
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    17.407
_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    5.191
_exptl_crystal_description       needle
_exptl_crystal_F_000             1262.083
_refine_diff_density_max         1.1512
_refine_diff_density_min         -1.2071
_refine_diff_density_rms         0.2825
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.9332
_refine_ls_goodness_of_fit_ref   1.0342
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1614
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.0218
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0402P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0627
_reflns_Friedel_coverage         0.989
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              9
_reflns_limit_l_min              -9
_reflns_number_gt                1578
_reflns_number_total             1614
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4sc06403h2.cif
_cod_data_source_block           Ga2(OH)(TeO3)(Te2O5)BrCl
_cod_depositor_comments
'Adding full bibliography for 1573058--1573063.cif.'
_cod_original_sg_symbol_Hall     ' P 2c -2ac'
_cod_database_code               1573063
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.98(3)
 0.02(3)
2. Shared sites
{Br1, Cl1}
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O6) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(Br1) = Uanis(Cl1)
4. Others
 Fixed Sof: Br1(0.5) Cl1(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'