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_1573059
_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_moiety         'Ga2 O9 Te3, Br'
_chemical_formula_sum            'Br Ga2 O9 Te3'
_chemical_formula_weight         746.15
_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'
_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                   16.0138(4)
_cell_length_b                   7.0036(2)
_cell_length_c                   8.4023(2)
_cell_measurement_reflns_used    8327
_cell_measurement_temperature    297.99(10)
_cell_measurement_theta_max      30.4080
_cell_measurement_theta_min      2.5260
_cell_volume                     942.35(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -82.00 -55.00   0.50    0.05    --   -9.35 -57.00 -90.00   54
  2  \w    -43.00  11.00   0.50    0.05    --   -9.35 -57.00 -90.00  108
  3  \w    -18.00  24.00   0.50    0.05    --   -9.35 -99.00 -60.00   84
  4  \w    -12.00  13.00   0.50    0.05    --   -9.35 -99.00  30.00   50
  5  \w     35.00  69.00   0.50    0.05    --   10.05-145.00 -42.00   68
  6  \w    -15.00  35.00   0.50    0.05    --   10.05 -99.00-120.00  100
  7  \w    -21.00  64.00   0.50    0.05    --   -9.35  19.00-120.00  170
  8  \w    -32.00  65.00   0.50    0.05    --   -9.35  57.00 120.00  194
  9  \w    -74.00 -29.00   0.50    0.05    --   -9.35 145.00   9.00   90
 10  \w    -62.00 -37.00   0.50    0.05    --   -9.35 126.00-158.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11459
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.544
_exptl_absorpt_coefficient_mu    19.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    5.259
_exptl_crystal_description       needle
_exptl_crystal_F_000             1300
_refine_diff_density_max         1.500
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.336
_refine_ls_abs_structure_details
;
 Flack x determined using 822 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1911
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0335P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0586
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                1876
_reflns_number_total             1911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06403h2.cif
_cod_data_source_block           Ga2(OH)(TeO3)(Te2O5)Br
_cod_depositor_comments
'Adding full bibliography for 1573058--1573063.cif.'
_cod_database_code               1573059
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_shelx_res_checksum              33289
_shelx_hkl_checksum              56861
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;