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_7704055
_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_moiety         '0.5(Ce12 Cr2 F60 Na6)'
_chemical_formula_sum            'Ce6 Cr F30 Na3'
_chemical_formula_weight         1531.69
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_audit_creation_date             2019-12-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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                   9.7142(3)
_cell_length_b                   9.7142(3)
_cell_length_c                   12.7980(5)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      36.33
_cell_measurement_theta_min      2.42
_cell_volume                     1045.89(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.02
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20004
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.990
_diffrn_reflns_theta_min         2.421
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.591
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1229 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.7080.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.864
_exptl_crystal_description       block
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0141
_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^)+(0.0093P)^2^+1.4853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0291
_refine_ls_wR_factor_ref         0.0299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                959
_reflns_number_total             1029
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00616e2.cif
_cod_data_source_block           Na3CrCe6F30
_cod_depositor_comments
'Adding full bibliography for 7704051--7704058.cif.'
_cod_original_cell_volume        1045.89(8)
_cod_database_code               7704055
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.496
_shelx_estimated_absorpt_t_min   0.343
_olex2_refinement_description
;
;
_shelx_res_checksum              50857
_olex2_submission_special_instructions 'No special instructions were received'