#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102991.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8102991
loop_
_publ_author_name
'Prashanth W. Menezes'
'Stefan Hoffmann'
'Yurii Prots'
'Rüdiger Kniep'
_publ_section_title
;
 Crystal structure of dilithium scandium
 (monophosphate-monohydrogenmonophosphate), Li2Sc[(PO4)(HPO4)]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              319
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'H Li2 O8 P2 Sc'
_chemical_formula_weight         249.79
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.1105(75)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8582(12)
_cell_length_b                   8.1987(12)
_cell_length_c                   7.6683(15)
_cell_measurement_reflns_used    1495
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.1519
_cell_measurement_theta_min      2.4841
_cell_volume                     296.22(10)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'DIAMOND VERSION 3.1 E (2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
      scan:
 Number of images: 300
            Slice: -120.0000 - 120.0000
      Image width: 0.8000
         Exp time: 65.0000
    Rotation axis: Phi
            Omega: 0.0000
              Chi: 0.0000
              Phi: 0.0000
              XTD: 42.0900
           2theta: -25.0000
scan:
 Number of images: 70
            Slice: -38.0000 - 18.0000
      Image width: 0.8000
         Exp time: 65.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: -90.0000
              Phi: -5.0000
              XTD: 42.0900
           2theta: -25.0000

;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       'φ, ω'
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2222
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         3.7
_diffrn_source_current           48
_diffrn_source_power             2.4
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7364
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.549
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0331P)²+0.6142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                743
_reflns_number_total             841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409955.cff
_cod_data_source_block           PM_723_Li2Sc[(PO4)(HPO4)]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        296.22
_cod_original_sg_symbol_H-M      P121/n1
_cod_database_code               8102991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Sc Sc 0 0 0.5 0.0094(2) Uani 1 d S . .
P1 P 0.36263(15) 0.15236(8) 0.22796(9) 0.00863(19) Uani 1 d . . .
Li1 Li 0.8910(13) 0.3661(7) 0.3416(8) 0.0218(12) Uani 1 d . . .
O1 O 0.1402(4) 0.1766(2) 0.3367(3) 0.0121(4) Uani 1 d . . .
O2 O 0.4831(4) 0.3150(2) 0.1831(3) 0.0131(4) Uani 1 d . . .
O3 O 0.6026(4) 0.0437(3) 0.3326(3) 0.0127(4) Uani 1 d . . .
O4 O 0.2375(5) 0.0633(3) 0.0478(3) 0.0151(4) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Sc Sc 0.2519 0.3716 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Sc O3 180 3_656 1_455 ?
O3 Sc O2 83.81(8) 3_656 4_566 ?
O3 Sc O2 96.19(8) 1_455 4_566 ?
O3 Sc O2 96.19(8) 3_656 2_545 ?
O3 Sc O2 83.81(8) 1_455 2_545 ?
O2 Sc O2 180 4_566 2_545 ?
O3 Sc O1 95.65(8) 3_656 . ?
O3 Sc O1 84.35(8) 1_455 . ?
O2 Sc O1 88.41(8) 4_566 . ?
O2 Sc O1 91.59(8) 2_545 . ?
O3 Sc O1 84.35(8) 3_656 3_556 ?
O3 Sc O1 95.65(8) 1_455 3_556 ?
O2 Sc O1 91.59(8) 4_566 3_556 ?
O2 Sc O1 88.41(8) 2_545 3_556 ?
O1 Sc O1 180 . 3_556 ?
O3 Sc Li1 139.74(13) 3_656 2_545 ?
O3 Sc Li1 40.26(13) 1_455 2_545 ?
O2 Sc Li1 136.44(13) 4_566 2_545 ?
O2 Sc Li1 43.56(13) 2_545 2_545 ?
O1 Sc Li1 87.76(12) . 2_545 ?
O1 Sc Li1 92.24(12) 3_556 2_545 ?
O3 Sc Li1 40.26(13) 3_656 4_566 ?
O3 Sc Li1 139.74(13) 1_455 4_566 ?
O2 Sc Li1 43.56(13) 4_566 4_566 ?
O2 Sc Li1 136.44(13) 2_545 4_566 ?
O1 Sc Li1 92.24(12) . 4_566 ?
O1 Sc Li1 87.76(12) 3_556 4_566 ?
Li1 Sc Li1 180.0(2) 2_545 4_566 ?
O3 Sc Li1 115.83(13) 3_656 1_455 ?
O3 Sc Li1 64.17(13) 1_455 1_455 ?
O2 Sc Li1 63.07(12) 4_566 1_455 ?
O2 Sc Li1 116.93(12) 2_545 1_455 ?
O1 Sc Li1 36.42(11) . 1_455 ?
O1 Sc Li1 143.58(11) 3_556 1_455 ?
Li1 Sc Li1 90.04(8) 2_545 1_455 ?
Li1 Sc Li1 89.96(8) 4_566 1_455 ?
O3 Sc Li1 64.17(13) 3_656 3_656 ?
O3 Sc Li1 115.83(13) 1_455 3_656 ?
O2 Sc Li1 116.93(12) 4_566 3_656 ?
O2 Sc Li1 63.07(12) 2_545 3_656 ?
O1 Sc Li1 143.58(11) . 3_656 ?
O1 Sc Li1 36.42(11) 3_556 3_656 ?
Li1 Sc Li1 89.96(8) 2_545 3_656 ?
Li1 Sc Li1 90.04(8) 4_566 3_656 ?
Li1 Sc Li1 180 1_455 3_656 ?
O2 P1 O3 109.98(12) . . ?
O2 P1 O1 111.68(12) . . ?
O3 P1 O1 109.81(12) . . ?
O2 P1 O4 107.39(12) . . ?
O3 P1 O4 106.04(12) . . ?
O1 P1 O4 111.78(12) . . ?
O2 P1 Li1 119.53(15) . 2_645 ?
O3 P1 Li1 44.88(15) . 2_645 ?
O1 P1 Li1 128.03(14) . 2_645 ?
O4 P1 Li1 61.25(16) . 2_645 ?
O2 P1 Li1 73.14(14) . 4_565 ?
O3 P1 Li1 106.00(15) . 4_565 ?
O1 P1 Li1 138.79(15) . 4_565 ?
O4 P1 Li1 36.79(14) . 4_565 ?
Li1 P1 Li1 68.8(2) 2_645 4_565 ?
O2 P1 Li1 38.97(13) . . ?
O3 P1 Li1 72.83(13) . . ?
O1 P1 Li1 115.22(14) . . ?
O4 P1 Li1 130.13(14) . . ?
Li1 P1 Li1 99.79(8) 2_645 . ?
Li1 P1 Li1 94.19(16) 4_565 . ?
O1 Li1 O3 117.0(3) 1_655 2_655 ?
O1 Li1 O4 126.4(3) 1_655 4_666 ?
O3 Li1 O4 113.1(3) 2_655 4_666 ?
O1 Li1 O2 109.2(3) 1_655 . ?
O3 Li1 O2 85.7(2) 2_655 . ?
O4 Li1 O2 92.0(3) 4_666 . ?
O1 Li1 O4 97.1(3) 1_655 2_655 ?
O3 Li1 O4 67.17(19) 2_655 2_655 ?
O4 Li1 O4 85.4(2) 4_666 2_655 ?
O2 Li1 O4 148.8(3) . 2_655 ?
O1 Li1 P1 111.7(3) 1_655 2_655 ?
O3 Li1 P1 33.02(11) 2_655 2_655 ?
O4 Li1 P1 99.9(2) 4_666 2_655 ?
O2 Li1 P1 116.9(2) . 2_655 ?
O4 Li1 P1 34.20(9) 2_655 2_655 ?
O1 Li1 P1 98.9(2) 1_655 4_666 ?
O3 Li1 P1 135.6(3) 2_655 4_666 ?
O4 Li1 P1 27.78(10) 4_666 4_666 ?
O2 Li1 P1 107.3(2) . 4_666 ?
O4 Li1 P1 84.12(18) 2_655 4_666 ?
P1 Li1 P1 111.2(2) 2_655 4_666 ?
O1 Li1 Sc 121.6(2) 1_655 2 ?
O3 Li1 Sc 42.55(13) 2_655 2 ?
O4 Li1 Sc 107.6(2) 4_666 2 ?
O2 Li1 Sc 43.11(12) . 2 ?
O4 Li1 Sc 108.5(2) 2_655 2 ?
P1 Li1 Sc 74.60(13) 2_655 2 ?
P1 Li1 Sc 134.3(2) 4_666 2 ?
O1 Li1 P1 91.1(2) 1_655 . ?
O3 Li1 P1 112.3(3) 2_655 . ?
O4 Li1 P1 86.7(2) 4_666 . ?
O2 Li1 P1 27.26(10) . . ?
O4 Li1 P1 170.9(2) 2_655 . ?
P1 Li1 P1 144.2(2) 2_655 . ?
P1 Li1 P1 90.87(16) 4_666 . ?
Sc Li1 P1 69.90(14) 2 . ?
O1 Li1 Sc 39.82(12) 1_655 1_655 ?
O3 Li1 Sc 155.1(3) 2_655 1_655 ?
O4 Li1 Sc 91.7(2) 4_666 1_655 ?
O2 Li1 Sc 94.4(2) . 1_655 ?
O4 Li1 Sc 116.7(2) 2_655 1_655 ?
P1 Li1 Sc 145.8(2) 2_655 1_655 ?
P1 Li1 Sc 67.99(11) 4_666 1_655 ?
Sc Li1 Sc 132.0(2) 2 1_655 ?
P1 Li1 Sc 67.90(12) . 1_655 ?
O1 Li1 Li1 117.1(3) 1_655 3_766 ?
O3 Li1 Li1 87.2(3) 2_655 3_766 ?
O4 Li1 Li1 47.79(16) 4_666 3_766 ?
O2 Li1 Li1 131.1(3) . 3_766 ?
O4 Li1 Li1 37.59(15) 2_655 3_766 ?
P1 Li1 Li1 59.36(18) 2_655 3_766 ?
P1 Li1 Li1 51.86(16) 4_666 3_766 ?
Sc Li1 Li1 114.9(3) 2 3_766 ?
P1 Li1 Li1 134.3(3) . 3_766 ?
Sc Li1 Li1 110.6(3) 1_655 3_766 ?
P1 O1 Li1 129.0(2) . 1_455 ?
P1 O1 Sc 126.96(12) . . ?
Li1 O1 Sc 103.76(18) 1_455 . ?
P1 O2 Sc 150.16(14) . 2 ?
P1 O2 Li1 113.76(19) . . ?
Sc O2 Li1 93.33(17) 2 . ?
P1 O3 Li1 102.1(2) . 2_645 ?
P1 O3 Sc 154.30(14) . 1_655 ?
Li1 O3 Sc 97.2(2) 2_645 1_655 ?
P1 O4 Li1 115.4(2) . 4_565 ?
P1 O4 Li1 84.56(16) . 2_645 ?
Li1 O4 Li1 94.6(2) 4_565 2_645 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc O3 2.073(2) 3_656 ?
Sc O3 2.073(2) 1_455 ?
Sc O2 2.082(2) 4_566 ?
Sc O2 2.082(2) 2_545 ?
Sc O1 2.1315(19) . ?
Sc O1 2.1315(19) 3_556 ?
Sc Li1 3.041(6) 2_545 ?
Sc Li1 3.041(6) 4_566 ?
Sc Li1 3.233(6) 1_455 ?
Sc Li1 3.233(6) 3_656 ?
P1 O2 1.529(2) . ?
P1 O3 1.530(2) . ?
P1 O1 1.530(2) . ?
P1 O4 1.550(2) . ?
P1 Li1 2.745(6) 2_645 ?
P1 Li1 3.003(6) 4_565 ?
P1 Li1 3.054(6) . ?
Li1 O1 1.976(6) 1_655 ?
Li1 O3 1.981(6) 2_655 ?
Li1 O4 1.991(6) 4_666 ?
Li1 O2 2.099(7) . ?
Li1 O4 2.418(7) 2_655 ?
Li1 P1 2.745(6) 2_655 ?
Li1 P1 3.003(6) 4_666 ?
Li1 Sc 3.041(6) 2 ?
Li1 Sc 3.233(6) 1_655 ?
Li1 Li1 3.253(12) 3_766 ?
O1 Li1 1.976(6) 1_455 ?
O2 Sc 2.082(2) 2 ?
O3 Li1 1.981(6) 2_645 ?
O3 Sc 2.073(2) 1_655 ?
O4 Li1 1.991(6) 4_565 ?
O4 Li1 2.418(7) 2_645 ?
