CsAlZr~2~(PO~4~)~4~: an anhydrous aluminium zirconium phosphate with a novel three-dimensional framework
Zhao, Dan; Li, Fei-Fei; Zhang, Ai-Yun; Yang, Lei; Zhu, Rui; Acta Crystallographica Section C 67 (2011) i4–i6; doi:10.1107/S0108270110050535

data_2017940
_publ_section_title
;
 CsAlZr~2~(PO~4~)~4~: an anhydrous aluminium zirconium phosphate with a
 novel three-dimensional framework
;
_journal_coeditor_code           KU3036
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i4
_journal_page_last               i6
_journal_paper_doi               10.1107/S0108270110050535
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Cs Al Zr2 (P O4)4'
_chemical_formula_moiety         'Al O16 P4 Zr2, Cs'
_chemical_formula_sum            'Al Cs O16 P4 Zr2'
_chemical_formula_weight         722.21
_chemical_name_systematic
;
Caesium aluminium dizirconium tetrakis[phosphate(V)]
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.742(2)
_cell_length_b                   9.403(3)
_cell_length_c                   17.979(3)
_cell_measurement_reflns_used    3559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.1665
_cell_volume                     1477.9(6)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2004)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2004)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2004)'
_computing_molecular_graphics    '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>SHELXTL</i> (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury70 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10513
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    4.414
_exptl_absorpt_correction_T_max  0.6666
_exptl_absorpt_correction_T_min  0.5386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.485
_refine_diff_density_min         -1.794
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+5.7964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                1696
_reflns_number_total             1751
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3036.cif
_cod_data_source_block           I
_cod_database_code               2017940
_cod_database_fobs_code          2017940