#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:10:59 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296346 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573058.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1573058
loop_
_publ_author_name
'Zhou, Dan-Dan'
'Hu, Chun-Li'
'Zhang, Xin-Wei'
'Mao, Jiang-Gao'
'Kong, Fang'
_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         'Ga O7 Te3, Br'
_chemical_formula_sum            'Br Ga O7 Te3'
_chemical_formula_weight         644.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-07-26
_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                 108.529(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8789(15)
_cell_length_b                   7.2613(8)
_cell_length_c                   10.8143(13)
_cell_measurement_reflns_used    3124
_cell_measurement_temperature    292.15
_cell_measurement_theta_max      30.0320
_cell_measurement_theta_min      3.3790
_cell_volume                     809.99(18)
_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      292.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6758
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.419
_diffrn_reflns_theta_min         3.431
_exptl_absorpt_coefficient_mu    18.917
_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    5.285
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0267
_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/[σ²(Fo²)+(0.0161P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1818
_reflns_number_total             2138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06403h2.cif
_cod_data_source_block           Ga(Te3O7)Br
_cod_depositor_comments
'Adding full bibliography for 1573058--1573063.cif.'
_cod_database_code               1573058
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.86540(3) 0.60590(5) 0.57116(3) 0.00985(9) Uani 1 1 d . . . . .
Te3 Te 0.73200(3) 0.03392(5) 0.43027(3) 0.00901(9) Uani 1 1 d . . . . .
Te2 Te 0.40054(3) 0.50302(4) 0.73638(3) 0.00835(9) Uani 1 1 d . . . . .
Ga1 Ga 0.61215(6) 0.37437(8) 0.58695(5) 0.00830(13) Uani 1 1 d . . . . .
Br1 Br 0.99558(6) 0.20875(9) 0.62742(5) 0.02239(14) Uani 1 1 d . . . . .
O7 O 0.5886(4) -0.1034(5) 0.3298(3) 0.0113(8) Uani 1 1 d . . . . .
O4 O 0.4602(4) 0.5010(5) 0.5889(3) 0.0096(8) Uani 1 1 d . . . . .
O5 O 0.3704(4) 0.7582(5) 0.7416(3) 0.0104(8) Uani 1 1 d . . . . .
O2 O 0.7780(4) 0.5021(5) 0.4062(3) 0.0165(9) Uani 1 1 d . . . . .
O6 O 0.6351(4) 0.1448(5) 0.5246(3) 0.0131(8) Uani 1 1 d . . . . .
O1 O 0.7724(4) 0.8327(5) 0.5561(3) 0.0161(9) Uani 1 1 d . . . . .
O3 O 0.7605(4) 0.5048(5) 0.6595(3) 0.0123(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Te1 O1 99.74(16) . . ?
O3 Te1 O2 96.93(17) . . ?
O3 Te1 O1 89.39(16) . . ?
O7 Te3 O5 77.79(13) . 3_666 ?
O7 Te3 O1 88.14(16) . 1_545 ?
O6 Te3 O7 92.04(16) . . ?
O6 Te3 O5 87.00(14) . 3_666 ?
O6 Te3 O1 89.02(15) . 1_545 ?
O1 Te3 O5 165.21(15) 1_545 3_666 ?
O4 Te2 O7 82.32(15) . 4_566 ?
O4 Te2 O2 82.21(15) . 3_666 ?
O5 Te2 O7 78.29(15) . 4_566 ?
O5 Te2 O4 98.14(14) . . ?
O5 Te2 O2 84.74(15) . 3_666 ?
O2 Te2 O7 155.11(15) 3_666 4_566 ?
O4 Ga1 O4 73.39(16) . 3_666 ?
O4 Ga1 O5 91.17(15) . 2_646 ?
O5 Ga1 O4 163.22(16) 2_646 3_666 ?
O6 Ga1 O4 96.78(14) . 3_666 ?
O6 Ga1 O4 131.41(17) . . ?
O6 Ga1 O5 88.48(14) . 2_646 ?
O3 Ga1 O4 113.55(16) . . ?
O3 Ga1 O4 101.47(15) . 3_666 ?
O3 Ga1 O5 90.58(15) . 2_646 ?
O3 Ga1 O6 115.04(18) . . ?
Te3 O7 Te2 126.57(18) . 4_565 ?
Te2 O4 Ga1 130.44(19) . 3_666 ?
Ga1 O4 Te2 122.93(18) . . ?
Ga1 O4 Ga1 106.61(16) . 3_666 ?
Te2 O5 Te3 130.03(16) . 3_666 ?
Te2 O5 Ga1 118.56(16) . 2_656 ?
Ga1 O5 Te3 109.95(15) 2_656 3_666 ?
Te1 O2 Te2 141.7(2) . 3_666 ?
Ga1 O6 Te3 139.0(2) . . ?
Te1 O1 Te3 134.47(19) . 1_565 ?
Ga1 O3 Te1 126.17(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O2 1.891(3) . ?
Te1 O1 1.912(4) . ?
Te1 O3 1.856(4) . ?
Te3 O7 1.879(3) . ?
Te3 O5 2.378(3) 3_666 ?
Te3 O6 1.867(3) . ?
Te3 O1 1.949(3) 1_545 ?
Te2 O7 2.103(4) 4_566 ?
Te2 O4 1.903(3) . ?
Te2 O5 1.885(3) . ?
Te2 O2 2.061(4) 3_666 ?
Ga1 O4 1.897(4) . ?
Ga1 O4 2.026(3) 3_666 ?
Ga1 O5 1.991(3) 2_646 ?
Ga1 O6 1.844(3) . ?
Ga1 O3 1.820(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Te3 O6 Ga1 -137.1(3) . . . . ?
O7 Te2 O5 Te3 124.8(2) 4_566 . . 3_666 ?
O7 Te2 O5 Ga1 -70.5(2) 4_566 . . 2_656 ?
O4 Te2 O5 Te3 44.5(3) . . . 3_666 ?
O4 Te2 O5 Ga1 -150.8(2) . . . 2_656 ?
O4 Ga1 O4 Te2 -178.8(3) 3_666 . . . ?
O4 Ga1 O4 Ga1 0.001(0) 3_666 . . 3_666 ?
O4 Ga1 O6 Te3 137.3(3) . . . . ?
O4 Ga1 O6 Te3 63.5(3) 3_666 . . . ?
O4 Ga1 O3 Te1 -33.7(3) 3_666 . . . ?
O4 Ga1 O3 Te1 -110.4(2) . . . . ?
O5 Te3 O7 Te2 -38.8(2) 3_666 . . 4_565 ?
O5 Te3 O6 Ga1 -59.5(3) 3_666 . . . ?
O5 Ga1 O4 Te2 7.9(2) 2_646 . . . ?
O5 Ga1 O4 Ga1 -173.33(17) 2_646 . . 3_666 ?
O5 Ga1 O6 Te3 -132.5(3) 2_646 . . . ?
O5 Ga1 O3 Te1 158.0(2) 2_646 . . . ?
O2 Te1 O3 Ga1 -6.5(3) . . . . ?
O2 Te2 O5 Te3 -36.9(2) 3_666 . . 3_666 ?
O2 Te2 O5 Ga1 127.8(2) 3_666 . . 2_656 ?
O6 Te3 O7 Te2 47.7(2) . . . 4_565 ?
O6 Ga1 O4 Te2 96.9(3) . . . . ?
O6 Ga1 O4 Ga1 -84.3(2) . . . 3_666 ?
O6 Ga1 O3 Te1 69.4(3) . . . . ?
O1 Te1 O2 Te2 -30.2(4) . . . 3_666 ?
O1 Te1 O3 Ga1 93.2(3) . . . . ?
O1 Te3 O7 Te2 136.6(2) 1_545 . . 4_565 ?
O1 Te3 O6 Ga1 134.8(3) 1_545 . . . ?
O3 Te1 O2 Te2 60.4(4) . . . 3_666 ?
O3 Ga1 O4 Te2 -83.3(2) . . . . ?
O3 Ga1 O4 Ga1 95.53(18) . . . 3_666 ?
O3 Ga1 O6 Te3 -42.6(4) . . . . ?
