Novel cesium cerium(iv) iodate Cs2Ce(IO3)6: hydrothermal synthesis, crystal structures and thermal stability
Grigorieva, Oksana P.; Shvanskaya, Larisa V.; Shatalova, Tatiana B.; Zolotarev, Andrey A.; Berdonosov, Peter S.; Dolgikh, Valery A.; CrystEngComm 26 (2024) 5599–5606; doi:10.1039/D4CE00722K

data_7249270
_publ_section_title
;
 Novel cesium cerium(iv) iodate Cs2Ce(IO3)6: hydrothermal synthesis,
 crystal structures and thermal stability
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5599
_journal_page_last               5606
_journal_paper_doi               10.1039/D4CE00722K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'Ce2 I12 O36, 4(Cs)'
_chemical_formula_sum            'Ce Cs2 I6 O18'
_chemical_formula_weight         1455.34
_chemical_name_common            'cesium cerium iodate'
_chemical_name_systematic        'dicesium cerium hexaiodate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.601(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0652(3)
_cell_length_b                   8.1890(2)
_cell_length_c                   17.7221(4)
_cell_measurement_reflns_used    15241
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.66378
_cell_volume                     1983.99(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'DIAMOND(Brandenburg, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17928
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.538
_diffrn_reflns_theta_min         3.261
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.328
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.872
_exptl_crystal_description       plate
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         3526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0164
_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^)+(0.0145P)^2^+6.7874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0361
_refine_ls_wR_factor_ref         0.0365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3356
_reflns_number_total             3526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00722k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7249270.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7249270
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              26462
_shelx_hkl_checksum              95081