#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/83/2218321.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_2218321
loop_
_publ_author_name
'Horchani-Naifer, Karima'
'Jouini, Anis'
'Férid, Mokhtar'
_publ_section_title
;
 A monoclinic polymorph of KY(PO₃)₄
;
_journal_coeditor_code           BR2073
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i34
_journal_paper_doi               10.1107/S1600536808013925
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'K Y (P O3)4'
_chemical_formula_structural     'K Y (P O3)4'
_chemical_formula_sum            'K O12 P4 Y'
_chemical_formula_weight         443.89
_chemical_melting_point          760
_chemical_name_common            'potassium yttrium polyphosphate'
_chemical_name_systematic
;
Potassium yttrium polyphosphate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.735(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2244(3)
_cell_length_b                   8.2825(3)
_cell_length_c                   7.854(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.59
_cell_volume                     469.7(2)
_computing_cell_refinement
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3651
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.400
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.189
_refine_diff_density_min         -2.666
_refine_ls_abs_structure_details 'Flack (1983), with 867 Friedel pairs'
_refine_ls_abs_structure_Flack   0.002(9)
_refine_ls_extinction_coef       0.065(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2011
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0908P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                1904
_reflns_number_total             2011
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2073.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2218321
_cod_database_fobs_code          2218321
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_occupancy
Y Y 0.23704(8) 0.75897(9) 0.24245(8) 0.0086(3) Uani d 1
K K 0.2703(3) 0.4566(3) -0.2812(3) 0.0303(6) Uani d 1
P P1 0.4367(3) 0.3830(2) 0.0947(3) 0.0091(4) Uani d 1
P P2 0.0994(3) 0.1755(2) 0.0978(2) 0.0086(4) Uani d 1
P P3 -0.0018(3) 0.4085(2) 0.3809(2) 0.0088(4) Uani d 1
P P4 0.6161(3) 0.5114(2) 0.3992(2) 0.0084(4) Uani d 1
O O1 0.3212(8) 0.5292(7) 0.0721(7) 0.0140(12) Uani d 1
O O2 0.5736(8) 0.3558(8) -0.0387(8) 0.0184(13) Uani d 1
O O3 0.3126(7) 0.2261(7) 0.1093(8) 0.0169(13) Uani d 1
O O4 0.5360(8) 0.3706(7) 0.2789(7) 0.0139(12) Uani d 1
O O5 0.0239(8) 0.2062(7) -0.0776(7) 0.0150(12) Uani d 1
O O6 0.0880(8) 0.0105(7) 0.1732(7) 0.0163(12) Uani d 1
O O7 -0.0076(8) 0.2991(7) 0.2159(8) 0.0189(13) Uani d 1
O O8 0.1660(7) 0.5100(7) 0.3846(7) 0.0124(11) Uani d 1
O O9 -0.0337(8) 0.3109(7) 0.5348(8) 0.0167(12) Uani d 1
O O10 -0.1755(8) 0.5225(7) 0.3407(7) 0.0121(11) Uani d 1
O O11 0.5258(8) 0.6648(7) 0.3514(7) 0.0138(11) Uani d 1
O O12 0.6118(7) 0.4535(7) 0.5773(7) 0.0121(11) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Y Y -2.7962 3.5667 '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
O2 Y O5 2_655 2 99.8(2)
O2 Y O9 2_655 2_556 148.9(2)
O5 Y O9 2 2_556 86.2(2)
O2 Y O11 2_655 . 80.1(2)
O5 Y O11 2 . 147.3(2)
O9 Y O11 2_556 . 110.8(2)
O2 Y O12 2_655 2_656 84.6(2)
O5 Y O12 2 2_656 144.7(2)
O9 Y O12 2_556 2_656 73.79(19)
O11 Y O12 . 2_656 67.98(19)
O2 Y O6 2_655 1_565 79.1(2)
O5 Y O6 2 1_565 71.5(2)
O9 Y O6 2_556 1_565 74.0(2)
O11 Y O6 . 1_565 138.9(2)
O12 Y O6 2_656 1_565 75.09(19)
O2 Y O8 2_655 . 140.1(2)
O5 Y O8 2 . 85.16(19)
O9 Y O8 2_556 . 70.5(2)
O11 Y O8 . . 75.39(19)
O12 Y O8 2_656 . 113.77(19)
O6 Y O8 1_565 . 138.4(2)
O2 Y O1 2_655 . 73.9(2)
O5 Y O1 2 . 75.7(2)
O9 Y O1 2_556 . 136.7(2)
O11 Y O1 . . 72.9(2)
O12 Y O1 2_656 . 137.92(19)
O6 Y O1 1_565 . 132.6(2)
O8 Y O1 . . 69.1(2)
O12 K O8 1_554 1_554 80.69(17)
O12 K O6 1_554 2 169.5(2)
O8 K O6 1_554 2 91.99(17)
O12 K O1 1_554 . 107.81(17)
O8 K O1 1_554 . 156.9(2)
O6 K O1 2 . 76.31(17)
O12 K O9 1_554 1_554 118.63(18)
O8 K O9 1_554 1_554 53.15(16)
O6 K O9 2 1_554 60.95(18)
O1 K O9 . 1_554 130.90(19)
O12 K O11 1_554 2_645 56.23(17)
O8 K O11 1_554 2_645 94.54(19)
O6 K O11 2 2_645 132.5(2)
O1 K O11 . 2_645 108.06(18)
O9 K O11 1_554 2_645 86.49(17)
O12 K O2 1_554 . 66.57(16)
O8 K O2 1_554 . 146.32(18)
O6 K O2 2 . 121.50(18)
O1 K O2 . . 50.68(17)
O9 K O2 1_554 . 138.0(2)
O11 K O2 2_645 . 61.22(17)
O12 K O5 1_554 . 136.07(19)
O8 K O5 1_554 . 116.25(17)
O6 K O5 2 . 54.12(17)
O1 K O5 . . 72.96(18)
O9 K O5 1_554 . 63.10(17)
O11 K O5 2_645 . 81.22(17)
O2 K O5 . . 84.71(17)
O1 P1 O2 . . 115.3(4)
O1 P1 O3 . . 111.2(3)
O2 P1 O3 . . 108.5(4)
O1 P1 O4 . . 113.4(3)
O2 P1 O4 . . 109.9(3)
O3 P1 O4 . . 97.0(3)
O5 P2 O6 . . 120.0(3)
O5 P2 O3 . . 109.5(3)
O6 P2 O3 . . 106.4(3)
O5 P2 O7 . . 104.9(3)
O6 P2 O7 . . 108.9(4)
O3 P2 O7 . . 106.4(3)
O8 P3 O9 . . 116.4(4)
O8 P3 O7 . . 110.1(3)
O9 P3 O7 . . 110.9(4)
O8 P3 O10 . . 107.9(3)
O9 P3 O10 . . 110.2(3)
O7 P3 O10 . . 100.1(3)
O11 P4 O12 . . 120.0(3)
O11 P4 O10 . 1_655 107.0(3)
O12 P4 O10 . 1_655 109.8(3)
O11 P4 O4 . . 109.3(3)
O12 P4 O4 . . 107.7(3)
O10 P4 O4 1_655 . 101.5(3)
P1 O3 P2 . . 139.3(4)
P4 O4 P1 . . 129.2(4)
P3 O7 P2 . . 147.4(4)
P4 O10 P3 1_455 . 130.9(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Y O2 2_655 2.282(6)
Y O5 2 2.296(6)
Y O9 2_556 2.358(6)
Y O11 . 2.363(5)
Y O12 2_656 2.387(5)
Y O6 1_565 2.400(6)
Y O8 . 2.408(6)
Y O1 . 2.415(6)
Y K 2_655 3.921(2)
K O12 1_554 2.736(6)
K O8 1_554 2.744(6)
K O6 2 2.785(6)
K O1 . 2.852(6)
K O9 1_554 2.859(7)
K O11 2_645 2.892(7)
K O2 . 2.979(6)
K O5 . 3.194(6)
P1 O1 . 1.479(6)
P1 O2 . 1.480(6)
P1 O3 . 1.585(6)
P1 O4 . 1.599(5)
P2 O5 . 1.488(6)
P2 O6 . 1.492(6)
P2 O3 . 1.597(6)
P2 O7 . 1.597(6)
P3 O8 . 1.474(6)
P3 O9 . 1.478(6)
P3 O7 . 1.581(6)
P3 O10 . 1.594(6)
P4 O11 . 1.472(6)
P4 O12 . 1.480(6)
P4 O10 1_655 1.590(6)
P4 O4 . 1.598(6)
