Twinned caesium cerium(IV) pentafluoride
Grzechnik, Andrzej; Underwood, Christopher C.; Kolis, Joseph W.; Acta Crystallographica Section E 70 (2014) i12–i13; doi:10.1107/S1600536814003286

data_2239415
_publ_section_title
;
 Twinned caesium cerium(IV) pentafluoride
;
_journal_coeditor_code           FJ2660
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i12
_journal_page_last               i13
_journal_paper_doi               10.1107/S1600536814003286
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Cs Ce F5'
_chemical_formula_moiety         'F5 Ce1 Cs1'
_chemical_formula_sum            'Ce Cs F5'
_chemical_formula_weight         368
_chemical_name_common            'Cesium Cerium (IV) Fluoride'
_chemical_name_systematic
;
Caesium cerium(IV) pentafluoride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.566(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.3125(5)
_cell_length_b                   14.2434(6)
_cell_length_c                   8.4507(5)
_cell_measurement_reflns_used    10057
_cell_measurement_temperature    295
_cell_measurement_theta_max      32.05
_cell_measurement_theta_min      4.96
_cell_volume                     968.39(9)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.136
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            55729
_diffrn_reflns_theta_full        31.98
_diffrn_reflns_theta_max         31.98
_diffrn_reflns_theta_min         4.9
_exptl_absorpt_coefficient_mu    16.801
_exptl_absorpt_correction_T_max  0.406
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.0468
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.85
_refine_diff_density_min         -1.89
_refine_ls_extinction_coef       32E1(2)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_number_constraints    0
_refine_ls_number_parameters     129
_refine_ls_number_reflns         6402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.0098
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                2543
_reflns_number_total             6402
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fj2660sup1.cf
_cod_data_source_block           I
_cod_original_formula_sum        'Ce1 Cs1 F5'
_cod_database_code               2239415
_cod_database_fobs_code          2239415