Achieving balanced UV SHG responses, optical band gaps and birefringence in rare earth compounds Ln(IO<sub>3</sub>)(SO<sub>4</sub>)·3H<sub>2</sub>O (Ln = Y, Gd, Er, Ho, Dy, Eu).
Ma, Shihua; Geng, Lei; Zhu, Baozhu; Meng, Changyu; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8183–8189; doi:10.1039/d5dt00613a

data_7719011
_publ_section_title
;
 Achieving balanced UV SHG responses, optical band gaps and birefringence
 in rare earth compounds
 Ln(IO<sub>3</sub>)(SO<sub>4</sub>)&#xb7;3H<sub>2</sub>O (Ln = Y, Gd, Er,
 Ho, Dy, Eu).
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8183
_journal_page_last               8189
_journal_paper_doi               10.1039/d5dt00613a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'H6 Ho I O10 S'
_chemical_formula_weight         489.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-03-14 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7098(2)
_cell_length_b                   8.8093(3)
_cell_length_c                   13.6558(5)
_cell_measurement_reflns_used    4088
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.31
_cell_volume                     807.18(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4365
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.752
_exptl_absorpt_coefficient_mu    13.921
_exptl_crystal_colour            PALE-YELLOW
_exptl_crystal_density_diffrn    4.032
_exptl_crystal_description       STICK
_exptl_crystal_F_000             888
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.383(14)
_refine_ls_extinction_coef       0.0063(3)
_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'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1842
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0184P)^2^+1.7308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0405
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                1835
_reflns_number_total             1842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00613a2.cif
_cod_data_source_block           A_CCDC5
_cod_database_code               7719011
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              93450
_shelx_hkl_checksum              96895