#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/79/2017940.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017940
loop_
_publ_author_name
'Zhao, Dan'
'Li, Fei-Fei'
'Zhang, Ai-Yun'
'Yang, Lei'
'Zhu, Rui'
_publ_section_title
;
 CsAlZr₂(PO₄)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       'CrystalClear (Rigaku, 2004)'
_computing_data_collection       'CrystalClear (Rigaku, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku, 2004)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (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       'ω 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   '(ABSCOR; 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/[σ²(Fo²)+(0.0309P)²+5.7964P] where P=(Fo²+2Fc²)/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>2σ(I)
_cod_data_source_file            ku3036.cif
_cod_data_source_block           I
_cod_database_code               2017940
_cod_database_fobs_code          2017940
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs Cs1 0.34872(5) 0.75153(4) 0.7500 0.02454(12) Uani d S 1 . .
Zr Zr1 0.24879(4) 0.46864(3) 0.928485(18) 0.00506(10) Uani d . 1 . .
P P1 0.09892(14) 0.42270(13) 0.7500 0.0066(2) Uani d S 1 . .
Al Al1 0.79989(17) 0.60136(15) 0.7500 0.0063(3) Uani d S 1 . .
O O1 0.1042(5) 0.2611(4) 0.7500 0.0169(8) Uani d S 1 . .
P P2 0.03635(13) 0.7500 1.0000 0.0053(2) Uani d S 1 . .
O O2 -0.0711(4) 0.4619(4) 0.7500 0.0171(8) Uani d S 1 . .
P P3 0.60769(10) 0.62612(9) 0.89837(5) 0.00688(18) Uani d . 1 . .
O O3 0.1770(3) 0.4834(3) 0.81800(15) 0.0164(6) Uani d . 1 . .
O O4 0.0641(3) 0.3407(3) 0.94850(16) 0.0159(6) Uani d . 1 . .
O O5 0.1357(3) 0.6526(3) 0.95246(16) 0.0147(6) Uani d . 1 . .
O O6 0.4391(3) 0.5871(3) 0.89610(15) 0.0132(5) Uani d . 1 . .
O O7 0.6852(3) 0.5524(3) 0.96277(15) 0.0163(6) Uani d . 1 . .
O O8 0.6245(3) 0.7866(3) 0.90189(17) 0.0177(6) Uani d . 1 . .
O O9 0.6802(3) 0.5740(3) 0.82518(15) 0.0170(6) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Cs1 O6 7_565 . 120.31(5) ?
O2 Cs1 O6 7_565 6_557 120.31(5) ?
O6 Cs1 O6 . 6_557 113.07(10) ?
O2 Cs1 O3 7_565 6_557 97.77(9) ?
O6 Cs1 O3 . 6_557 92.87(7) ?
O6 Cs1 O3 6_557 6_557 53.71(7) ?
O2 Cs1 O3 7_565 . 97.77(9) ?
O6 Cs1 O3 . . 53.72(7) ?
O6 Cs1 O3 6_557 . 92.86(7) ?
O3 Cs1 O3 6_557 . 45.24(10) ?
O2 Cs1 O9 7_565 7_665 50.63(8) ?
O6 Cs1 O9 . 7_665 97.33(7) ?
O6 Cs1 O9 6_557 7_665 143.60(7) ?
O3 Cs1 O9 6_557 7_665 147.42(7) ?
O3 Cs1 O9 . 7_665 122.03(7) ?
O2 Cs1 O9 7_565 4_656 50.63(8) ?
O6 Cs1 O9 . 4_656 143.60(7) ?
O6 Cs1 O9 6_557 4_656 97.33(7) ?
O3 Cs1 O9 6_557 4_656 122.03(7) ?
O3 Cs1 O9 . 4_656 147.42(7) ?
O9 Cs1 O9 7_665 4_656 47.90(10) ?
O2 Cs1 O9 7_565 . 156.22(5) ?
O6 Cs1 O9 . . 42.14(6) ?
O6 Cs1 O9 6_557 . 83.33(7) ?
O3 Cs1 O9 6_557 . 99.01(7) ?
O3 Cs1 O9 . . 82.43(7) ?
O9 Cs1 O9 7_665 . 109.28(6) ?
O9 Cs1 O9 4_656 . 129.38(6) ?
O2 Cs1 O9 7_565 6_557 156.22(5) ?
O6 Cs1 O9 . 6_557 83.33(7) ?
O6 Cs1 O9 6_557 6_557 42.14(6) ?
O3 Cs1 O9 6_557 6_557 82.43(7) ?
O3 Cs1 O9 . 6_557 99.01(7) ?
O9 Cs1 O9 7_665 6_557 129.38(6) ?
O9 Cs1 O9 4_656 6_557 109.28(6) ?
O9 Cs1 O9 . 6_557 44.02(8) ?
O2 Cs1 O8 7_565 6_557 117.00(6) ?
O6 Cs1 O8 . 6_557 120.11(7) ?
O6 Cs1 O8 6_557 6_557 41.92(6) ?
O3 Cs1 O8 6_557 6_557 95.48(7) ?
O3 Cs1 O8 . 6_557 132.06(7) ?
O9 Cs1 O8 7_665 6_557 105.73(7) ?
O9 Cs1 O8 4_656 6_557 70.42(6) ?
O9 Cs1 O8 . 6_557 77.99(6) ?
O9 Cs1 O8 6_557 6_557 39.86(6) ?
O2 Cs1 O8 7_565 . 117.00(6) ?
O6 Cs1 O8 . . 41.92(6) ?
O6 Cs1 O8 6_557 . 120.11(7) ?
O3 Cs1 O8 6_557 . 132.06(7) ?
O3 Cs1 O8 . . 95.48(7) ?
O9 Cs1 O8 7_665 . 70.42(6) ?
O9 Cs1 O8 4_656 . 105.73(7) ?
O9 Cs1 O8 . . 39.86(6) ?
O9 Cs1 O8 6_557 . 77.99(6) ?
O8 Cs1 O8 6_557 . 96.60(9) ?
O5 Zr1 O4 . . 94.54(11) ?
O5 Zr1 O7 . 5_667 90.96(11) ?
O4 Zr1 O7 . 5_667 89.87(11) ?
O5 Zr1 O6 . . 89.58(11) ?
O4 Zr1 O6 . . 173.30(11) ?
O7 Zr1 O6 5_667 . 95.35(11) ?
O5 Zr1 O3 . . 89.94(11) ?
O4 Zr1 O3 . . 88.25(11) ?
O7 Zr1 O3 5_667 . 177.97(11) ?
O6 Zr1 O3 . . 86.47(11) ?
O5 Zr1 O8 . 7_655 176.76(11) ?
O4 Zr1 O8 . 7_655 88.67(11) ?
O7 Zr1 O8 5_667 7_655 89.43(12) ?
O6 Zr1 O8 . 7_655 87.19(11) ?
O3 Zr1 O8 . 7_655 89.78(12) ?
O3 P1 O3 . 6_557 107.9(2) ?
O3 P1 O1 . . 111.33(14) ?
O3 P1 O1 6_557 . 111.33(14) ?
O3 P1 O2 . . 110.32(14) ?
O3 P1 O2 6_557 . 110.32(14) ?
O1 P1 O2 . . 105.7(2) ?
O1 Al1 O9 7_665 6_557 115.13(13) ?
O1 Al1 O9 7_665 . 115.13(13) ?
O9 Al1 O9 6_557 . 102.9(2) ?
O1 Al1 O2 7_665 1_655 110.1(2) ?
O9 Al1 O2 6_557 1_655 106.39(13) ?
O9 Al1 O2 . 1_655 106.39(13) ?
P1 O1 Al1 . 7_655 152.6(3) ?
O5 P2 O5 3_567 . 110.5(2) ?
O5 P2 O4 3_567 7_565 109.30(15) ?
O5 P2 O4 . 7_565 108.76(15) ?
O5 P2 O4 3_567 5_567 108.76(15) ?
O5 P2 O4 . 5_567 109.30(15) ?
O4 P2 O4 7_565 5_567 110.2(2) ?
P1 O2 Al1 . 1_455 144.6(3) ?
P1 O2 Cs1 . 7 126.88(19) ?
Al1 O2 Cs1 1_455 7 88.48(15) ?
O7 P3 O8 . . 112.40(17) ?
O7 P3 O6 . . 110.18(16) ?
O8 P3 O6 . . 109.57(16) ?
O7 P3 O9 . . 108.93(16) ?
O8 P3 O9 . . 108.18(17) ?
O6 P3 O9 . . 107.42(16) ?
O7 P3 Cs1 . . 167.35(12) ?
O8 P3 Cs1 . . 76.81(11) ?
O6 P3 Cs1 . . 57.51(10) ?
O9 P3 Cs1 . . 74.73(12) ?
P1 O3 Zr1 . . 151.60(18) ?
P1 O3 Cs1 . . 101.64(13) ?
Zr1 O3 Cs1 . . 106.08(10) ?
P2 O4 Zr1 5_567 . 152.20(18) ?
P2 O5 Zr1 . . 154.79(18) ?
P3 O6 Zr1 . . 153.56(17) ?
P3 O6 Cs1 . . 98.47(12) ?
Zr1 O6 Cs1 . . 107.16(10) ?
P3 O7 Zr1 . 5_667 154.52(19) ?
P3 O8 Zr1 . 7_665 150.87(18) ?
P3 O8 Cs1 . . 79.37(11) ?
Zr1 O8 Cs1 7_665 . 126.35(11) ?
P3 O9 Al1 . . 150.4(2) ?
P3 O9 Cs1 . 7_655 127.23(14) ?
Al1 O9 Cs1 . 7_655 82.17(11) ?
P3 O9 Cs1 . . 80.94(12) ?
Al1 O9 Cs1 . . 97.16(12) ?
Cs1 O9 Cs1 7_655 . 102.02(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cs1 O2 7_565 3.131(4) ?
Cs1 O6 . 3.149(3) ?
Cs1 O6 6_557 3.149(3) ?
Cs1 O3 6_557 3.178(3) ?
Cs1 O3 . 3.178(3) ?
Cs1 O9 7_665 3.330(3) ?
Cs1 O9 4_656 3.330(3) ?
Cs1 O9 . 3.607(3) ?
Cs1 O9 6_557 3.607(3) ?
Cs1 O8 6_557 3.657(3) ?
Cs1 O8 . 3.658(3) ?
Zr1 O5 . 2.038(3) ?
Zr1 O4 . 2.045(3) ?
Zr1 O7 5_667 2.048(3) ?
Zr1 O6 . 2.085(3) ?
Zr1 O3 . 2.088(3) ?
Zr1 O8 7_655 2.095(3) ?
P1 O3 . 1.512(3) ?
P1 O3 6_557 1.512(3) ?
P1 O1 . 1.520(4) ?
P1 O2 . 1.531(4) ?
Al1 O1 7_665 1.720(4) ?
Al1 O9 6_557 1.729(3) ?
Al1 O9 . 1.729(3) ?
Al1 O2 1_655 1.729(4) ?
O1 Al1 7_655 1.720(4) ?
P2 O5 3_567 1.525(3) ?
P2 O5 . 1.525(3) ?
P2 O4 7_565 1.535(3) ?
P2 O4 5_567 1.535(3) ?
O2 Al1 1_455 1.729(4) ?
O2 Cs1 7 3.131(4) ?
P3 O7 . 1.510(3) ?
P3 O8 . 1.517(3) ?
P3 O6 . 1.519(3) ?
P3 O9 . 1.540(3) ?
O4 P2 5_567 1.535(3) ?
O7 Zr1 5_667 2.048(3) ?
O8 Zr1 7_665 2.095(3) ?
O9 Cs1 7_655 3.330(3) ?
