A<sub>x</sub>Ce<sub>9</sub>(IO<sub>3</sub>)<sub>36</sub> (A = K, La): the effects of a change in the intermediate valence on the second-harmonic generation response.
Tang, Hong-Xin; Zhuo, Chao; Zhang, Yu-Xiao; Shui, Qi-Rui; Fu, Rui-Biao; Ma, Zu-Ju; Wu, Xin-Tao; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3672–3675; doi:10.1039/c9dt03628h

data_7701373
_publ_section_title
;
 A<sub>x</sub>Ce<sub>9</sub>(IO<sub>3</sub>)<sub>36</sub> (A = K, La): the
 effects of a change in the intermediate valence on the second-harmonic
 generation response.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3672
_journal_page_last               3675
_journal_paper_doi               10.1039/c9dt03628h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'Ce9 I36 K3 O108'
_chemical_formula_sum            'Ce9 I36 K3 O108'
_chemical_formula_weight         7674.78
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-17 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   22.1079(13)
_cell_length_b                   22.1079(13)
_cell_length_c                   13.2561(15)
_cell_measurement_reflns_used    7810
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.3107
_cell_measurement_theta_min      1.8423
_cell_volume                     5611.0(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Graphite Monochromator'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15137
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.192
_exptl_absorpt_coefficient_mu    13.717
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5219
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_diffrn    4.543
_exptl_crystal_description       Block
_exptl_crystal_F_000             6702
_refine_diff_density_max         4.228
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.369
_refine_ls_abs_structure_details
;
 Flack x determined using 1269 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2796
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0530P)^2^+688.3273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                2771
_reflns_number_total             2796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03628h2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7701373--7701374.cif.
;
_cod_original_cell_volume        5611.0(9)
_cod_database_code               7701373
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              64146
_shelx_fab_checksum              23659