New iodate fluoride Rb<sub>2</sub>Ce(IO<sub>3</sub>)<sub>5</sub>F with nonlinear optical properties.
Grigorieva, Oksana P.; Shatalova, Tatiana B.; Kuznetsov, Alexey N.; Berdonosov, Peter S.; Stefanovich, Sergey Yu; Lyssenko, Konstantin A.; Dolgikh, Valery A.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7367–7375; doi:10.1039/d4dt00431k

data_7715578
_publ_section_title
;
 New iodate fluoride Rb<sub>2</sub>Ce(IO<sub>3</sub>)<sub>5</sub>F with
 nonlinear optical properties.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7367
_journal_page_last               7375
_journal_paper_doi               10.1039/d4dt00431k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Ce F (I O3)5 Rb2'
_chemical_formula_sum            'Ce F I5 O15 Rb2'
_chemical_formula_weight         1204.56
_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-2018/3
_audit_update_record
;
2024-02-06 deposited with the CCDC.	2024-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1518(6)
_cell_length_b                   8.1187(4)
_cell_length_c                   17.1581(10)
_cell_measurement_reflns_used    3523
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      2.50
_cell_volume                     1553.46(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7414
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         2.374
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    19.180
_exptl_absorpt_correction_T_max  0.4399
_exptl_absorpt_correction_T_min  0.2129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.150
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.975
_refine_diff_density_min         -2.190
_refine_diff_density_rms         0.447
_refine_ls_abs_structure_details
;
 Flack x determined using 859 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(18)
_refine_ls_extinction_coef       0.00122(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2160
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0391
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                2032
_reflns_number_total             2160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00431k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7715578.cif.'
_cod_database_code               7715578
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.061
_shelx_estimated_absorpt_t_max   0.107
_shelx_res_checksum              57468