Bridging oxygen atoms in trigonal prism units driven strong second-harmonic-generation efficiency in Sr<sub>3</sub>Ge<sub>2</sub>O<sub>4</sub>Te<sub>3</sub>.
Sun, Mengran; Xing, Wenhao; Lee, Ming-Hsien; Yao, Jiyong; Chemical communications (Cambridge, England) 58 (2022) 11167–11170; doi:10.1039/d2cc03979f

data_7130695
_publ_section_title
;
 Bridging oxygen atoms in trigonal prism units driven strong
 second-harmonic-generation efficiency in
 Sr<sub>3</sub>Ge<sub>2</sub>O<sub>4</sub>Te<sub>3</sub>.
;
_journal_issue                   79
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11167
_journal_page_last               11170
_journal_paper_doi               10.1039/d2cc03979f
_journal_volume                  58
_journal_year                    2022
_chemical_formula_sum            'Ge2 O4 Sr3 Te3'
_chemical_formula_weight         854.84
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-09-05 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_max      31.17
_cell_measurement_theta_min      3.24
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_diffrn_reflns_theta_min         3.241
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_exptl_absorpt_correction_T_max  0.0689
_exptl_absorpt_correction_T_min  0.0238
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.1
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_refine_diff_density_min         -2.807
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_refine_ls_abs_structure_details
;
 Flack x determined using 134 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(19)
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_number_reflns         587
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_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0339
_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^)+0.0750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.428
_reflns_Friedel_fraction_full    0.634
_reflns_Friedel_fraction_max     0.435
_reflns_number_gt                494
_reflns_number_total             587
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           aaa
_cod_depositor_comments          'Adding full bibliography for 7130695.cif.'
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_shelx_shelxl_version_number     2014/7
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