#------------------------------------------------------------------------------
#$Date: 2016-02-16 17:55:33 +0100 (mar 16 de feb de 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102927.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_8102927
loop_
_publ_author_name
'Ewald, B.'
'Prots, Yu.'
'Kniep, R.'
_publ_section_title
;
Crystal structure of dilanthanum tris(monohydrogenphosphate(III)), 
La₂(HPO₃)₃
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              533
_journal_page_last               534
_journal_volume                  220
_journal_year                    2005
_chemical_formula_structural     La~2~(HPO~3~)~3~
_chemical_formula_sum            'H3 La2 O9 P3'
_chemical_formula_weight         517.75
_chemical_name_systematic
; 
 dilanthanum tris(monohydrogenphosphate(III)) La₂(HPO₃)₃
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-10-18T16:00:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3050(17)
_cell_length_b                   14.579(3)
_cell_length_c                   7.0590(14)
_cell_measurement_temperature    295(2)
_cell_volume                     854.7(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measurement_details
;
scan:
    Number of images: 400
               Slice: -100.0000 - 140.0000
         Image width: 0.6000
            Exp time: 90.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 40.2700
              2theta: -25.0000
scan:
    Number of images: 100
               Slice: -40.0000 - 20.0000
         Image width: 0.6000
            Exp time: 90.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 20.0000
                 XTD: 40.2700
              2theta: -25.0000

;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7476
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         32.46
_diffrn_reflns_theta_min         2.79
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    10.448
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.106
_refine_ls_extinction_coef       0.00047(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.042
_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)+(0.0000P)²+5.0674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.066
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                1343
_reflns_number_total             1591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409858.cff
_cod_data_source_block           La2(HPO3)3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_formula_sum        'H3 La2 P3 O9'
_cod_database_code               8102927
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.80167(3) 0.427297(19) 0.15246(4) 0.00900(9) Uani 1 8 d d . . .
P1 P 0.54954(16) 0.60276(8) 0.16418(19) 0.0083(2) Uani 1 8 d d . . .
HP1 H 0.593(7) 0.679(4) 0.236(9) 0.010 Uiso 1 8 d d . . .
P2 P 0.5368(2) 0.2500 0.3877(3) 0.0101(3) Uani 1 4 c d S . .
HP2 H 0.600(11) 0.2500 0.548(13) 0.02(2) Uiso 1 4 c d S . .
O1 O 0.5746(4) 0.3392(2) 0.2873(6) 0.0146(8) Uani 1 8 d d . . .
O2 O 0.8748(5) 0.8885(3) 0.3882(6) 0.0194(9) Uani 1 8 d d . . .
O3 O 0.6622(4) 0.5725(3) 0.0061(5) 0.0147(7) Uani 1 8 d d . . .
O4 O 0.5667(4) 0.5323(2) 0.3274(5) 0.0124(7) Uani 1 8 d d . . .
O5 O 0.3570(6) 0.2500 0.4314(8) 0.0165(11) Uani 1 4 c d S . .
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'
H H 0.0000 0.0000 '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'
La La -0.2871 2.4523 '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
O2 La1 O1 73.45(14) 8_755 . ?
O2 La1 O3 146.23(13) 8_755 2_665 ?
O1 La1 O3 73.12(13) . 2_665 ?
O2 La1 O4 68.39(13) 8_755 2_664 ?
O1 La1 O4 140.85(12) . 2_664 ?
O3 La1 O4 145.37(12) 2_665 2_664 ?
O2 La1 O3 67.73(13) 8_755 . ?
O1 La1 O3 103.53(12) . . ?
O3 La1 O3 116.26(10) 2_665 . ?
O4 La1 O3 69.92(11) 2_664 . ?
O2 La1 O1 121.75(13) 8_755 6_656 ?
O1 La1 O1 109.87(11) . 6_656 ?
O3 La1 O1 74.82(12) 2_665 6_656 ?
O4 La1 O1 83.80(12) 2_664 6_656 ?
O3 La1 O1 146.60(12) . 6_656 ?
O2 La1 O4 131.73(13) 8_755 6_656 ?
O1 La1 O4 154.32(12) . 6_656 ?
O3 La1 O4 81.30(12) 2_665 6_656 ?
O4 La1 O4 64.80(13) 2_664 6_656 ?
O3 La1 O4 85.57(12) . 6_656 ?
O1 La1 O4 64.22(11) 6_656 6_656 ?
O2 La1 O5 73.24(15) 8_755 6_656 ?
O1 La1 O5 73.49(15) . 6_656 ?
O3 La1 O5 101.49(15) 2_665 6_656 ?
O4 La1 O5 87.25(15) 2_664 6_656 ?
O3 La1 O5 139.77(15) . 6_656 ?
O1 La1 O5 54.64(14) 6_656 6_656 ?
O4 La1 O5 114.78(14) 6_656 6_656 ?
O2 La1 O4 92.62(12) 8_755 . ?
O1 La1 O4 65.06(11) . . ?
O3 La1 O4 68.95(11) 2_665 . ?
O4 La1 O4 124.22(8) 2_664 . ?
O3 La1 O4 54.48(11) . . ?
O1 La1 O4 143.30(11) 6_656 . ?
O4 La1 O4 103.82(11) 6_656 . ?
O5 La1 O4 138.49(14) 6_656 . ?
O2 La1 P2 96.30(10) 8_755 6_656 ?
O1 La1 P2 94.50(9) . 6_656 ?
O3 La1 P2 90.91(9) 2_665 6_656 ?
O4 La1 P2 81.44(9) 2_664 6_656 ?
O3 La1 P2 150.65(9) . 6_656 ?
O1 La1 P2 27.32(8) 6_656 6_656 ?
O4 La1 P2 88.02(8) 6_656 6_656 ?
O5 La1 P2 27.73(11) 6_656 6_656 ?
O4 La1 P2 154.29(8) . 6_656 ?
O2 La1 P1 79.52(10) 8_755 . ?
O1 La1 P1 84.80(9) . . ?
O3 La1 P1 92.85(9) 2_665 . ?
O4 La1 P1 96.47(8) 2_664 . ?
O3 La1 P1 26.69(8) . . ?
O1 La1 P1 156.37(8) 6_656 . ?
O4 La1 P1 94.40(8) 6_656 . ?
O5 La1 P1 148.94(11) 6_656 . ?
O4 La1 P1 27.81(8) . . ?
P2 La1 P1 175.79(4) 6_656 . ?
O2 La1 La1 129.51(10) 8_755 2_665 ?
O1 La1 La1 77.49(9) . 2_665 ?
O3 La1 La1 35.95(8) 2_665 2_665 ?
O4 La1 La1 135.21(8) 2_664 2_665 ?
O3 La1 La1 80.43(8) . 2_665 ?
O1 La1 La1 106.57(9) 6_656 2_665 ?
O4 La1 La1 80.53(8) 6_656 2_665 ?
O5 La1 La1 134.71(13) 6_656 2_665 ?
O4 La1 La1 37.23(7) . 2_665 ?
P2 La1 La1 126.61(4) 6_656 2_665 ?
P1 La1 La1 57.31(3) . 2_665 ?
O2 P1 O3 116.0(2) 4_465 . ?
O2 P1 O4 109.1(2) 4_465 . ?
O3 P1 O4 107.2(2) . . ?
O2 P1 La1 132.15(17) 4_465 . ?
O3 P1 La1 50.79(14) . . ?
O4 P1 La1 56.48(15) . . ?
O2 P1 HP1 108(3) 4_465 . ?
O3 P1 HP1 112(3) . . ?
O4 P1 HP1 105(3) . . ?
La1 P1 HP1 120(3) . . ?
O1 P2 O1 118.4(3) 7_565 . ?
O1 P2 O5 107.31(19) 7_565 . ?
O1 P2 O5 107.31(19) . . ?
O1 P2 La1 53.20(15) 7_565 4_455 ?
O1 P2 La1 140.00(18) . 4_455 ?
O5 P2 La1 55.21(7) . 4_455 ?
O1 P2 La1 140.00(18) 7_565 6_556 ?
O1 P2 La1 53.20(15) . 6_556 ?
O5 P2 La1 55.21(7) . 6_556 ?
La1 P2 La1 105.28(6) 4_455 6_556 ?
O1 P2 HP2 109.8(17) 7_565 . ?
O1 P2 HP2 109.8(17) . . ?
O5 P2 HP2 103(4) . . ?
La1 P2 HP2 109(2) 4_455 . ?
La1 P2 HP2 109(2) 6_556 . ?
P2 O1 La1 141.7(2) . . ?
P2 O1 La1 99.48(18) . 6_556 ?
La1 O1 La1 117.64(13) . 6_556 ?
P1 O2 La1 138.5(2) 4_565 8_766 ?
P1 O3 La1 143.2(2) . 2_664 ?
P1 O3 La1 102.51(18) . . ?
La1 O3 La1 109.82(13) 2_664 . ?
P1 O4 La1 122.84(19) . 2_665 ?
P1 O4 La1 110.01(19) . 6_556 ?
La1 O4 La1 115.20(13) 2_665 6_556 ?
P1 O4 La1 95.71(17) . . ?
La1 O4 La1 102.80(12) 2_665 . ?
La1 O4 La1 106.63(12) 6_556 . ?
P2 O5 La1 97.06(13) . 4_455 ?
P2 O5 La1 97.06(13) . 6_556 ?
La1 O5 La1 147.7(2) 4_455 6_556 ?
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
La1 O2 2.439(4) 8_755 ?
La1 O1 2.473(4) . ?
La1 O3 2.514(4) 2_665 ?
La1 O4 2.609(4) 2_664 ?
La1 O3 2.625(4) . ?
La1 O1 2.640(4) 6_656 ?
La1 O4 2.684(4) 6_656 ?
La1 O5 2.6912(18) 6_656 ?
La1 O4 2.771(4) . ?
La1 P2 3.2521(13) 6_656 ?
La1 P1 3.3068(13) . ?
La1 La1 4.2057(7) 2_665 ?
P1 O2 1.503(4) 4_465 ?
P1 O3 1.522(4) . ?
P1 O4 1.550(4) . ?
P1 HP1 1.27(6) . ?
P2 O1 1.513(4) 7_565 ?
P2 O1 1.513(4) . ?
P2 O5 1.525(6) . ?
P2 La1 3.2521(13) 4_455 ?
P2 La1 3.2521(13) 6_556 ?
P2 HP2 1.25(9) . ?
O1 La1 2.640(4) 6_556 ?
O2 P1 1.503(4) 4_565 ?
O2 La1 2.439(4) 8_766 ?
O3 La1 2.514(4) 2_664 ?
O4 La1 2.609(4) 2_665 ?
O4 La1 2.684(4) 6_556 ?
O5 La1 2.6912(18) 4_455 ?
O5 La1 2.6912(18) 6_556 ?
