#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/22/2212297.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_2212297
loop_
_publ_author_name
'Horchani-Naifer, Karima'
'Férid, Mokhtar'
_publ_section_title
;
 Potassium ytterbium diphosphate
;
_journal_coeditor_code           MG2007
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i33
_journal_page_last               i34
_journal_paper_doi               10.1107/S1600536806054845
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'K Yb (P2 O7)'
_chemical_formula_structural     'K Yb (P2 O7)'
_chemical_formula_sum            'K O7 P2 Yb'
_chemical_formula_weight         386.08
_chemical_name_common            'potassium ytterbium diphosphate'
_chemical_name_systematic        'potassium ytterbium diphosphate'
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.768(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.538(3)
_cell_length_b                   10.832(2)
_cell_length_c                   8.537(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.10
_cell_measurement_theta_min      10.20
_cell_volume                     667.4(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_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
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10491
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    15.101
_exptl_absorpt_correction_T_max  0.243
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         4.905
_refine_diff_density_min         -3.266
_refine_ls_extinction_coef       0.00110(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0349
_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)+(0.0646P)²+0.1042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                1763
_reflns_number_total             1957
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            mg2007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212297
_cod_database_fobs_code          2212297
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_occupancy
Yb Yb 0.23224(3) 0.097047(18) 0.75123(2) 0.00867(12) Uani d 1
K K 0.8193(2) 0.32213(15) 0.43407(18) 0.0314(3) Uani d 1
P P1 0.1311(2) 0.39934(11) 0.81239(17) 0.0099(3) Uani d 1
P P2 0.44564(19) 0.35783(12) 0.69023(16) 0.0106(3) Uani d 1
O O1 0.1354(8) 0.4055(4) 0.9884(6) 0.0244(12) Uani d 1
O O2 0.0713(5) 0.2736(4) 0.7388(5) 0.0157(8) Uani d 1
O O3 0.0128(5) 0.5010(3) 0.7103(4) 0.0146(7) Uani d 1
O O4 0.3388(6) 0.4247(4) 0.8055(5) 0.0181(8) Uani d 1
O O5 0.3339(8) 0.3856(4) 0.5180(6) 0.0235(10) Uani d 1
O O6 0.6360(7) 0.4145(3) 0.7376(5) 0.0183(9) Uani d 1
O O7 0.4586(5) 0.2223(3) 0.7327(5) 0.0161(8) 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 0 -8
3 3 -7
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
O1 Yb O5 4_565 4_566 175.76(19)
O1 Yb O6 4_565 2_646 92.69(18)
O5 Yb O6 4_566 2_646 90.79(17)
O1 Yb O7 4_565 . 88.27(17)
O5 Yb O7 4_566 . 88.64(18)
O6 Yb O7 2_646 . 101.84(15)
O1 Yb O3 4_565 2_546 95.85(17)
O5 Yb O3 4_566 2_546 86.72(17)
O6 Yb O3 2_646 2_546 87.56(15)
O7 Yb O3 . 2_546 169.58(14)
O1 Yb O2 4_565 . 86.88(17)
O5 Yb O2 4_566 . 89.90(16)
O6 Yb O2 2_646 . 174.31(16)
O7 Yb O2 . . 83.82(13)
O3 Yb O2 2_546 . 86.85(14)
O1 Yb P2 4_565 . 83.26(12)
O5 Yb P2 4_566 . 92.84(14)
O6 Yb P2 2_646 . 122.04(12)
O7 Yb P2 . . 20.73(10)
O3 Yb P2 2_546 . 150.40(10)
O2 Yb P2 . . 63.55(10)
O1 Yb P1 4_565 2_546 79.03(13)
O5 Yb P1 4_566 2_546 104.14(15)
O6 Yb P1 2_646 2_546 76.92(12)
O7 Yb P1 . 2_546 167.14(11)
O3 Yb P1 2_546 2_546 20.46(9)
O2 Yb P1 . 2_546 97.44(10)
P2 Yb P1 . 2_546 154.76(3)
O1 Yb P1 4_565 . 98.46(13)
O5 Yb P1 4_566 . 77.69(13)
O6 Yb P1 2_646 . 165.03(12)
O7 Yb P1 . . 68.75(10)
O3 Yb P1 2_546 . 101.12(10)
O2 Yb P1 . . 19.47(10)
P2 Yb P1 . . 50.24(4)
P1 Yb P1 2_546 . 114.92(2)
O1 Yb P2 4_565 2_646 98.80(14)
O5 Yb P2 4_566 2_646 83.94(13)
O6 Yb P2 2_646 2_646 16.25(12)
O7 Yb P2 . 2_646 86.94(10)
O3 Yb P2 2_546 2_646 101.82(10)
O2 Yb P2 . 2_646 169.01(10)
P2 Yb P2 . 2_646 107.57(2)
P1 Yb P2 2_546 2_646 92.89(4)
P1 Yb P2 . 2_646 149.57(3)
O1 Yb K 4_565 4_466 110.19(16)
O5 Yb K 4_566 4_466 69.54(15)
O6 Yb K 2_646 4_466 125.26(12)
O7 Yb K . 4_466 126.88(10)
O3 Yb K 2_546 4_466 42.70(10)
O2 Yb K . 4_466 49.97(10)
P2 Yb K . 4_466 109.91(4)
P1 Yb K 2_546 4_466 60.87(4)
P1 Yb K . 4_466 59.70(4)
P2 Yb K 2_646 4_466 134.55(4)
O1 Yb K 4_565 2_646 127.32(12)
O5 Yb K 4_566 2_646 56.81(14)
O6 Yb K 2_646 2_646 56.42(12)
O7 Yb K . 2_646 135.21(11)
O3 Yb K 2_546 2_646 47.52(10)
O2 Yb K . 2_646 119.73(10)
P2 Yb K . 2_646 148.25(3)
P1 Yb K 2_546 2_646 54.72(3)
P1 Yb K . 2_646 121.67(4)
P2 Yb K 2_646 2_646 63.93(3)
K Yb K 4_466 2_646 70.66(4)
O3 K O2 3_666 1_655 105.60(12)
O3 K O7 3_666 4_565 109.38(12)
O2 K O7 1_655 4_565 144.72(14)
O3 K O2 3_666 4_665 63.61(11)
O2 K O2 1_655 4_665 94.68(12)
O7 K O2 4_565 4_665 104.66(12)
O3 K O3 3_666 1_655 74.28(12)
O2 K O3 1_655 1_655 50.20(11)
O7 K O3 4_565 1_655 137.62(12)
O2 K O3 4_665 1_655 113.65(11)
O3 K O6 3_666 4_565 120.74(13)
O2 K O6 1_655 4_565 114.71(12)
O7 K O6 4_565 4_565 48.47(11)
O2 K O6 4_665 4_565 71.31(12)
O3 K O6 1_655 4_565 163.25(11)
O3 K O1 3_666 4_665 99.88(12)
O2 K O1 1_655 4_665 57.97(12)
O7 K O1 4_565 4_665 118.74(13)
O2 K O1 4_665 4_665 45.43(11)
O3 K O1 1_655 4_665 101.27(12)
O6 K O1 4_565 4_665 70.27(12)
O3 K O6 3_666 . 118.07(11)
O2 K O6 1_655 . 70.39(12)
O7 K O6 4_565 . 88.99(12)
O2 K O6 4_665 . 165.01(12)
O3 K O6 1_655 . 55.98(10)
O6 K O6 4_565 . 115.45(13)
O1 K O6 4_665 . 122.32(12)
O3 K O4 3_666 3_666 46.05(10)
O2 K O4 1_655 3_666 137.17(12)
O7 K O4 4_565 3_666 70.29(11)
O2 K O4 4_665 3_666 96.33(11)
O3 K O4 1_655 3_666 87.69(10)
O6 K O4 4_565 3_666 108.03(11)
O1 K O4 4_665 3_666 141.23(12)
O6 K O4 . 3_666 94.08(10)
O3 K P1 3_666 1_655 88.51(9)
O2 K P1 1_655 1_655 24.66(8)
O7 K P1 4_565 1_655 151.51(10)
O2 K P1 4_665 1_655 103.14(9)
O3 K P1 1_655 1_655 25.73(7)
O6 K P1 4_565 1_655 139.32(9)
O1 K P1 4_665 1_655 77.75(10)
O6 K P1 . 1_655 62.73(9)
O4 K P1 3_666 1_655 112.64(8)
O3 K P2 3_666 4_565 120.25(10)
O2 K P2 1_655 4_565 130.70(10)
O7 K P2 4_565 4_565 23.85(8)
O2 K P2 4_665 4_565 90.39(9)
O3 K P2 1_655 4_565 155.95(9)
O6 K P2 4_565 4_565 24.96(8)
O1 K P2 4_665 4_565 95.09(10)
O6 K P2 . 4_565 100.29(9)
O4 K P2 3_666 4_565 90.51(8)
P1 K P2 1_655 4_565 151.23(6)
O3 K P1 3_666 4_665 85.13(9)
O2 K P1 1_655 4_665 79.84(9)
O7 K P1 4_565 4_665 107.30(10)
O2 K P1 4_665 4_665 23.34(7)
O3 K P1 1_655 4_665 115.06(9)
O6 K P1 4_565 4_665 62.71(9)
O1 K P1 4_665 4_665 23.76(9)
O6 K P1 . 4_665 145.95(8)
O4 K P1 3_666 4_665 119.35(8)
P1 K P1 1_655 4_665 95.85(6)
P2 K P1 4_565 4_665 86.59(5)
O1 P1 O2 . . 112.0(2)
O1 P1 O3 . . 112.5(2)
O2 P1 O3 . . 111.0(2)
O1 P1 O4 . . 106.9(3)
O2 P1 O4 . . 108.4(2)
O3 P1 O4 . . 105.7(2)
O1 P1 Yb . 2_556 85.2(2)
O2 P1 Yb . 2_556 111.83(16)
O4 P1 Yb . 2_556 129.46(16)
O1 P1 Yb . . 104.68(17)
O3 P1 Yb . . 136.15(16)
O4 P1 Yb . . 84.05(15)
Yb P1 Yb 2_556 . 141.36(5)
O1 P1 K . 1_455 138.7(2)
O2 P1 K . 1_455 50.38(16)
O3 P1 K . 1_455 61.24(15)
O4 P1 K . 1_455 114.11(16)
Yb P1 K 2_556 1_455 72.99(4)
Yb P1 K . 1_455 75.62(4)
O1 P1 K . 4_466 65.1(2)
O2 P1 K . 4_466 52.95(16)
O3 P1 K . 4_466 108.33(16)
O4 P1 K . 4_466 145.41(17)
Yb P1 K 2_556 4_466 84.59(5)
Yb P1 K . 4_466 67.21(4)
K P1 K 1_455 4_466 78.06(5)
O1 P1 K . 3_666 123.39(18)
O2 P1 K . 3_666 123.79(17)
O4 P1 K . 3_666 65.59(17)
Yb P1 K 2_556 3_666 67.04(4)
Yb P1 K . 3_666 128.15(5)
K P1 K 1_455 3_666 79.87(5)
K P1 K 4_466 3_666 148.13(5)
O5 P2 O6 . . 113.8(3)
O5 P2 O7 . . 114.2(3)
O6 P2 O7 . . 110.0(2)
O5 P2 O4 . . 105.7(3)
O6 P2 O4 . . 104.9(2)
O7 P2 O4 . . 107.5(2)
O5 P2 Yb . . 99.3(2)
O6 P2 Yb . . 139.68(16)
O4 P2 Yb . . 86.42(16)
O5 P2 Yb . 2_656 99.3(2)
O7 P2 Yb . 2_656 133.98(16)
O4 P2 Yb . 2_656 91.62(16)
Yb P2 Yb . 2_656 161.06(5)
O5 P2 K . 4_566 144.0(2)
O6 P2 K . 4_566 62.25(16)
O7 P2 K . 4_566 48.80(16)
O4 P2 K . 4_566 109.84(17)
Yb P2 K . 4_566 77.46(4)
Yb P2 K 2_656 4_566 85.54(5)
P1 O1 Yb . 4_566 161.9(4)
P1 O1 K . 4_466 91.1(2)
Yb O1 K 4_566 4_466 98.53(17)
P1 O2 Yb . . 130.8(2)
P1 O2 K . 1_455 104.96(19)
Yb O2 K . 1_455 114.60(16)
P1 O2 K . 4_466 103.71(19)
Yb O2 K . 4_466 95.61(13)
K O2 K 1_455 4_466 102.10(13)
P1 O3 Yb . 2_556 128.8(2)
P1 O3 K . 3_666 119.2(2)
Yb O3 K 2_556 3_666 104.33(14)
P1 O3 K . 1_455 93.03(17)
Yb O3 K 2_556 1_455 100.23(14)
K O3 K 3_666 1_455 105.72(12)
P1 O4 P2 . . 127.5(3)
P1 O4 K . 3_666 89.09(18)
P2 O4 K . 3_666 98.31(19)
P2 O5 Yb . 4_565 164.9(4)
P2 O6 Yb . 2_656 139.6(3)
P2 O6 K . 4_566 92.79(17)
Yb O6 K 2_656 4_566 125.68(19)
P2 O6 K . . 103.8(2)
Yb O6 K 2_656 . 91.13(14)
K O6 K 4_566 . 87.37(11)
P2 O7 Yb . . 127.8(2)
P2 O7 K . 4_566 107.35(19)
Yb O7 K . 4_566 118.68(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Yb O1 4_565 2.150(5)
Yb O5 4_566 2.191(5)
Yb O6 2_646 2.202(4)
Yb O7 . 2.221(4)
Yb O3 2_546 2.225(4)
Yb O2 . 2.250(4)
Yb P2 . 3.3648(15)
Yb P1 2_546 3.3945(16)
Yb P1 . 3.4360(14)
Yb P2 2_646 3.4870(15)
Yb K 4_466 3.9616(19)
Yb K 2_646 4.1036(19)
K O3 3_666 2.773(4)
K O2 1_655 2.793(4)
K O7 4_565 2.808(4)
K O2 4_665 3.048(4)
K O3 1_655 3.075(4)
K O6 4_565 3.156(4)
K O1 4_665 3.366(6)
K O6 . 3.420(5)
K O4 3_666 3.423(5)
K P1 1_655 3.503(2)
K P2 4_565 3.562(2)
K P1 4_665 3.710(2)
P1 O1 . 1.495(5)
P1 O2 . 1.513(4)
P1 O3 . 1.523(4)
P1 O4 . 1.607(4)
P1 Yb 2_556 3.3945(16)
P1 K 1_455 3.503(2)
P1 K 4_466 3.710(2)
P1 K 3_666 3.758(2)
P2 O5 . 1.499(5)
P2 O6 . 1.505(5)
P2 O7 . 1.509(4)
P2 O4 . 1.612(4)
P2 Yb 2_656 3.4870(15)
P2 K 4_566 3.562(2)
O1 Yb 4_566 2.150(5)
O1 K 4_466 3.366(6)
O2 K 1_455 2.793(4)
O2 K 4_466 3.048(4)
O3 Yb 2_556 2.225(4)
O3 K 3_666 2.773(4)
O3 K 1_455 3.075(4)
O4 K 3_666 3.423(5)
O5 Yb 4_565 2.191(5)
O6 Yb 2_656 2.202(4)
O6 K 4_566 3.156(4)
O7 K 4_566 2.808(4)
