A new I3O93− group constructed from IO3− and IO55− anion units in Cs3[Ga2O(I3O9)(IO3)4(HIO3)]
Wang, Dandan; Jiang, Xiaoqing; Gong, Pifu; Zhang, Xinyuan; Lin, Zheshuai; Hu, Zhanggui; Wu, Yicheng; CrystEngComm 24 (2022) 77–82; doi:10.1039/D1CE01234G

data_7243904
_publ_section_title
;
 A new I3O93&#x2212; group constructed from IO3&#x2212; and IO55&#x2212;
 anion units in Cs3[Ga2O(I3O9)(IO3)4(HIO3)]
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              77
_journal_page_last               82
_journal_paper_doi               10.1039/D1CE01234G
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         '0.5(Cs6 Ga4 H2 I16 O50)'
_chemical_formula_sum            'Cs3 Ga2 H I8 O25'
_chemical_formula_weight         1954.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-09-06 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.691(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9191(4)
_cell_length_b                   21.1203(7)
_cell_length_c                   8.6696(4)
_cell_measurement_reflns_used    13042
_cell_measurement_temperature    299.44(18)
_cell_measurement_theta_max      29.4890
_cell_measurement_theta_min      2.7630
_cell_volume                     1347.35(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.44(18)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24656
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.769
_diffrn_reflns_theta_min         2.706
_exptl_absorpt_coefficient_mu    15.259
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    4.817
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
_refine_diff_density_max         2.151
_refine_diff_density_min         -2.386
_refine_diff_density_rms         0.397
_refine_ls_extinction_coef       0.0120(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3641
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0268P)^2^+5.1798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3466
_reflns_number_total             3641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01234g2.cif
_cod_data_source_block           Cs3HGa2I8O25
_cod_depositor_comments          'Adding full bibliography for 7243904.cif.'
_cod_original_formula_sum        'Cs3 H Ga2 I8 O25'
_cod_database_code               7243904
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Restrained distances
 O13-H13
 0.9 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O14) = Uanis(O15)
3. Others
 Sof(O15)=0.5*(1-FVAR(2))
 Sof(O14)=0.5*FVAR(2)
;
_shelx_res_checksum              45741
_shelx_hkl_checksum              20474
_olex2_submission_special_instructions 'No special instructions were received'