Wide Bandgaps and Strong SHG Responses of Hetero-Oxyfluorides by Dual-Fluorination-Directed Bandgap Engineering
Hu, Yilei; Jiang, Xingxing; Wu, Tianhui; Xue, Yanyan; Wu, Chao; Huang, Zhipeng; Lin, Zheshuai; Xu, Jun; Humphrey, Mark G.; Zhang, Chi; Chemical Science  (2022) –; doi:10.1039/D2SC02137D

data_1567391
_publ_section_title
;
 Wide Bandgaps and Strong SHG Responses of Hetero-Oxyfluorides by
 Dual-Fluorination-Directed Bandgap Engineering
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC02137D
_journal_year                    2022
_chemical_formula_sum            'Cs2 F5 I O4 W'
_chemical_formula_weight         735.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-04-02 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1122(6)
_cell_length_b                   10.6192(6)
_cell_length_c                   7.8333(4)
_cell_measurement_reflns_used    2424
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.0656
_cell_measurement_theta_min      3.6438
_cell_volume                     1007.53(9)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SADABS; Bruker, 2000''SADABS; Bruker, 2000'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.083
_diffrn_reflns_theta_min         2.551
_exptl_absorpt_coefficient_mu    21.707
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.849
_exptl_crystal_description       rob-like
_exptl_crystal_F_000             1256
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.265
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.0046(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         1111
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0172P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0604
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1085
_reflns_number_total             1111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc02137d2.cif
_cod_data_source_block           2
_cod_database_code               1567391
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              35923
_shelx_hkl_checksum              62337