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#$Date: 2025-07-05 09:46:43 +0200 (Sat 05 de Jul de 2025) $
#$Revision: 300360 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/90/7719008.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_7719008
loop_
_publ_author_name
'Ma, Shihua'
'Geng, Lei'
'Zhu, Baozhu'
'Meng, Changyu'
_publ_section_title
;
 Achieving balanced UV SHG responses, optical band gaps and birefringence
 in rare earth compounds
 Ln(IO₃)(SO₄)·3H₂O (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            'Gd H6 I O10 S'
_chemical_formula_weight         482.26
_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                   6.7498(4)
_cell_length_b                   8.8689(6)
_cell_length_c                   13.7695(7)
_cell_measurement_reflns_used    3887
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.73
_cell_volume                     824.29(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4091
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         2.732
_exptl_absorpt_coefficient_mu    12.079
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    3.886
_exptl_crystal_description       STICK
_exptl_crystal_F_000             876
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.276(15)
_refine_ls_extinction_coef       0.0061(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1774
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0147
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0205P)²+1.0359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0376
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1770
_reflns_number_total             1774
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00613a2.cif
_cod_data_source_block           A_CCDC2
_cod_database_code               7719008
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
Gd1 Gd 0.23929(4) 0.63695(3) 0.31393(2) 0.00766(9) Uani 1 1 d . . . . .
I1 I 0.04453(5) 0.48336(4) 0.07258(2) 0.00910(10) Uani 1 1 d . . . . .
S1 S 0.24448(19) 0.00220(16) 0.68320(8) 0.0090(2) Uani 1 1 d . . . . .
O1 O 0.0051(6) 0.2944(5) 0.1136(3) 0.0185(10) Uani 1 1 d . . . . .
O2 O 0.0852(6) 0.0597(5) 0.2386(3) 0.0147(9) Uani 1 1 d . . . . .
O3 O 0.6977(7) 0.0578(5) 0.0300(3) 0.0169(10) Uani 1 1 d . . . . .
O4 O 0.2221(7) 0.1624(5) 0.7076(3) 0.0204(9) Uani 1 1 d . . . . .
O5 O 0.2254(7) 0.0143(5) 0.0789(3) 0.0211(9) Uani 1 1 d . . . . .
O6 O 0.2495(7) 0.5387(5) 0.1488(3) 0.0162(8) Uani 1 1 d . . . . .
O7 O 0.4309(6) 0.0813(5) 0.2153(3) 0.0209(10) Uani 1 1 d . . . . .
O8 O 0.4462(7) 0.2244(5) 0.4706(4) 0.0249(10) Uani 1 1 d D . . . .
O9 O 0.5852(7) 0.3471(6) 0.0995(3) 0.0229(10) Uani 1 1 d D . . . .
O10 O 0.2231(7) 0.3603(5) 0.3250(3) 0.0205(10) Uani 1 1 d D . . . .
H1 H 0.549(6) 0.277(6) 0.482(5) 0.031 Uiso 1 1 d D U . . .
H2 H 0.478(9) 0.138(4) 0.450(5) 0.031 Uiso 1 1 d D U . . .
H3 H 0.496(8) 0.407(6) 0.119(5) 0.031 Uiso 1 1 d D U . . .
H4 H 0.591(10) 0.270(5) 0.136(4) 0.031 Uiso 1 1 d D U . . .
H5 H 0.232(11) 0.316(6) 0.271(2) 0.031 Uiso 1 1 d D U . . .
H6 H 0.293(9) 0.317(7) 0.367(3) 0.031 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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
O3 Gd1 O7 85.39(15) 3_655 3_655 ?
O3 Gd1 O4 143.44(16) 3_655 2_564 ?
O7 Gd1 O4 86.87(15) 3_655 2_564 ?
O3 Gd1 O1 85.15(16) 3_655 3 ?
O7 Gd1 O1 149.77(16) 3_655 3 ?
O4 Gd1 O1 83.84(15) 2_564 3 ?
O3 Gd1 O2 111.25(15) 3_655 3 ?
O7 Gd1 O2 139.66(15) 3_655 3 ?
O4 Gd1 O2 97.52(16) 2_564 3 ?
O1 Gd1 O2 70.28(15) 3 3 ?
O3 Gd1 O6 139.24(15) 3_655 . ?
O7 Gd1 O6 74.60(16) 3_655 . ?
O4 Gd1 O6 71.45(15) 2_564 . ?
O1 Gd1 O6 128.38(16) 3 . ?
O2 Gd1 O6 69.09(15) 3 . ?
O3 Gd1 O10 69.28(15) 3_655 . ?
O7 Gd1 O10 80.85(16) 3_655 . ?
O4 Gd1 O10 143.99(15) 2_564 . ?
O1 Gd1 O10 121.90(15) 3 . ?
O2 Gd1 O10 72.20(15) 3 . ?
O6 Gd1 O10 72.67(14) . . ?
O3 Gd1 O9 72.28(15) 3_655 3_655 ?
O7 Gd1 O9 77.70(16) 3_655 3_655 ?
O4 Gd1 O9 71.16(16) 2_564 3_655 ?
O1 Gd1 O9 72.07(16) 3 3_655 ?
O2 Gd1 O9 141.62(15) 3 3_655 ?
O6 Gd1 O9 134.09(14) . 3_655 ?
O10 Gd1 O9 137.06(15) . 3_655 ?
O1 I1 O3 98.3(2) . 4_455 ?
O1 I1 O6 100.7(2) . . ?
O3 I1 O6 94.11(19) 4_455 . ?
O5 S1 O7 111.1(3) 2 2 ?
O5 S1 O4 109.7(3) 2 . ?
O7 S1 O4 109.7(3) 2 . ?
O5 S1 O2 111.2(3) 2 2 ?
O7 S1 O2 106.5(2) 2 2 ?
O4 S1 O2 108.7(2) . 2 ?
I1 O1 Gd1 141.7(2) . 3_545 ?
S1 O2 Gd1 130.9(2) 2_554 3_545 ?
I1 O3 Gd1 155.1(2) 4 3_645 ?
S1 O4 Gd1 151.1(3) . 2_565 ?
I1 O6 Gd1 128.2(2) . . ?
S1 O7 Gd1 146.3(3) 2_554 3_645 ?
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
Gd1 O3 2.300(4) 3_655 ?
Gd1 O7 2.316(4) 3_655 ?
Gd1 O4 2.319(4) 2_564 ?
Gd1 O1 2.381(4) 3 ?
Gd1 O2 2.407(4) 3 ?
Gd1 O6 2.436(4) . ?
Gd1 O10 2.461(4) . ?
Gd1 O9 2.510(5) 3_655 ?
I1 O1 1.788(4) . ?
I1 O3 1.788(4) 4_455 ?
I1 O6 1.804(4) . ?
S1 O5 1.458(4) 2 ?
S1 O7 1.465(4) 2 ?
S1 O4 1.468(4) . ?
S1 O2 1.485(4) 2 ?
O1 Gd1 2.381(4) 3_545 ?
O2 S1 1.485(4) 2_554 ?
O2 Gd1 2.407(4) 3_545 ?
O3 I1 1.788(4) 4 ?
O3 Gd1 2.300(4) 3_645 ?
O4 Gd1 2.319(4) 2_565 ?
O5 S1 1.458(4) 2_554 ?
O7 S1 1.465(4) 2_554 ?
O7 Gd1 2.316(4) 3_645 ?
O9 Gd1 2.510(5) 3_645 ?
