A disordered cerium(IV) phosphate with a tunnel structure, K~4~CeZr(PO~4~)~4~
Ogorodnyk, Ivan V.; Zatovsky, Igor V.; Baumer, Vyacheslav N.; Slobodyanik, Nikolay S.; Shishkin, Oleg V.; Acta Crystallographica Section C 62 (2006) i100–i102; doi:10.1107/S0108270106044519

data_2015674
_publ_section_title
;
 A disordered cerium(IV) phosphate with a tunnel structure,
 K~4~CeZr(PO~4~)~4~
;
_journal_coeditor_code           BC3019
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i100
_journal_page_last               i102
_journal_paper_doi               10.1107/S0108270106044519
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'K4 Ce Zr (P O4)4'
_chemical_formula_moiety         '4(K +), Ce O16 P4 Zr 4-'
_chemical_formula_sum            'Ce K4 O16 P4 Zr'
_chemical_formula_weight         767.62
_chemical_name_systematic
;
Tetrapotassium cerium(IV) zirconium tetrakis(monophosphate)
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7039(9)
_cell_length_b                   6.7039(9)
_cell_length_c                   17.065(3)
_cell_measurement_reflns_used    320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     766.9(2)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur-3'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3037
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.26
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.241
_exptl_absorpt_correction_T_max  0.5007
_exptl_absorpt_correction_T_min  0.4421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tetragonal bipyramid'
_exptl_crystal_F_000             725
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.858
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         327
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.062P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                292
_reflns_number_total             327
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3019.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               2015674
_cod_database_fobs_code          2015674