Quaternary cerium(iv) containing fluorides exhibiting Ce<sub>3</sub>F<sub>16</sub> sheets and Ce<sub>6</sub>F<sub>30</sub> frameworks.
Ayer, Gyanendra B.; Klepov, Vladislav V.; Pace, Kristen A.; Zur Loye, Hans-Conrad; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5898–5905; doi:10.1039/d0dt00616e

data_7704051
_publ_section_title
;
 Quaternary cerium(iv) containing fluorides exhibiting
 Ce<sub>3</sub>F<sub>16</sub> sheets and Ce<sub>6</sub>F<sub>30</sub>
 frameworks.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5898
_journal_page_last               5905
_journal_paper_doi               10.1039/d0dt00616e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'Ce3 Cs2 F16 Ni'
_chemical_formula_weight         1048.89
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-02-09 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.8687(2)
_cell_length_b                   7.8687(2)
_cell_length_c                   12.8302(3)
_cell_measurement_reflns_used    8537
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      33.08
_cell_measurement_theta_min      2.99
_cell_volume                     687.97(3)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0086
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10772
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.390
_diffrn_reflns_theta_min         4.363
_exptl_absorpt_coefficient_mu    16.470
_exptl_absorpt_correction_T_max  0.3839
_exptl_absorpt_correction_T_min  0.3035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.063
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0036P)^2^+14.2728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                330
_reflns_number_total             335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00616e2.cif
_cod_data_source_block           Cs2NiCe2F16
_cod_depositor_comments
'Adding full bibliography for 7704051--7704058.cif.'
_cod_original_cell_volume        687.97(4)
_cod_database_code               7704051
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.638
_shelx_estimated_absorpt_t_max   0.853
_shelx_res_checksum              60175