#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/31/8103187.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_8103187
loop_
_publ_author_name
'Shuang Chen'
'Stefan Hoffmann'
'Horst Borrmann'
'Rüdiger Kniep'
_publ_section_title
;
 Crystal structure of a lithium-filled langbeinite variant,
 Li(H2O)2[Hf2(PO4)3]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              299
_journal_volume                  226
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'O12 P3 Hf2 (H2 O)2 Li'
_chemical_formula_sum            'H4 Hf2 Li O14 P3'
_chemical_formula_weight         684.86
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-02-04T16:21:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1993(2)
_cell_length_b                   10.1993(2)
_cell_length_c                   10.1993(2)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      5
_cell_measurement_wavelength     1.54060
_cell_volume                     1060.99(4)
_computing_cell_refinement       'WinCSD (Akselrud et al, 1993)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
scan:
    Number of images: 50
               Slice: 100.00 - 175.00
         Image width: 1.5
            Exp time: 1200
       Rotation axis: Omega
                 Chi: 45.00
                 Phi: 0.00
                 XTD: 127.4
;
_diffrn_measurement_device
;
1/4-circle diffractometer
;
_diffrn_measurement_device_type
;
Rigaku R-axis Spider
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_detector       'imaging plate'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56089
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7109
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         3.52
_diffrn_source_current           20.0
_diffrn_source_power             1.2
_diffrn_source_voltage           60.0
_exptl_absorpt_coefficient_mu    10.812
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.193
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.002
_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+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0346
_reflns_number_gt                1609
_reflns_number_total             1739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710067.cff
_cod_data_source_block           SC_0660a
_cod_database_code               8103187
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'y, z, x'
'-y+1/2, -z, x+1/2'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'z, x, y'
'-z, x+1/2, -y+1/2'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
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_calc_flag
_atom_site_refinement_flags
Hf1 Hf 0.859895(14) 0.359895(14) 0.140105(14) 0.00734(5) Uani 1 3 d S
Hf2 Hf 0.587380(14) 0.087380(14) 0.412620(14) 0.00663(5) Uani 1 3 d S
P1 P 0.87519(9) 0.04208(9) 0.22972(9) 0.00751(16) Uani 1 1 d .
O1 O 0.9158(3) 0.1864(3) 0.2303(3) 0.0134(5) Uani 1 1 d .
O2 O 0.9617(3) 0.2982(3) -0.0194(3) 0.0152(5) Uani 1 1 d .
O3 O 0.8566(3) -0.0076(3) 0.0895(3) 0.0152(5) Uani 1 1 d .
O4 O 0.7458(3) 0.0233(3) 0.3037(3) 0.0142(6) Uani 1 1 d .
O5 O 0.5721(4) -0.0721(4) 0.0721(4) 0.0309(14) Uani 1 3 d S
H51 H 0.575(9) -0.001(8) 0.043(10) 0.037 Uiso 0.67 1 d P
O6 O 0.7783(4) -0.2783(4) 0.2783(4) 0.0301(16) Uani 1 3 d S
H61 H 0.796(9) -0.245(8) 0.337(8) 0.036 Uiso 0.67 1 d P
Li1 Li 0.6738(16) -0.1738(16) 0.1738(16) 0.134(15) Uani 1 3 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hf Hf -0.3548 4.1643 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0004 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
O2 Hf1 O2 89.83(12) 10_645 7_556
O2 Hf1 O2 89.83(12) 10_645 .
O2 Hf1 O2 89.83(12) 7_556 .
O2 Hf1 O1 94.51(12) 10_645 .
O2 Hf1 O1 174.70(12) 7_556 .
O2 Hf1 O1 87.14(11) . .
O2 Hf1 O1 174.70(12) 10_645 7_556
O2 Hf1 O1 87.14(11) 7_556 7_556
O2 Hf1 O1 94.51(12) . 7_556
O1 Hf1 O1 88.75(12) . 7_556
O2 Hf1 O1 87.14(11) 10_645 10_645
O2 Hf1 O1 94.51(12) 7_556 10_645
O2 Hf1 O1 174.70(12) . 10_645
O1 Hf1 O1 88.75(12) . 10_645
O1 Hf1 O1 88.75(12) 7_556 10_645
O3 Hf2 O3 90.35(12) 6_554 11_565
O3 Hf2 O3 90.35(12) 6_554 2_655
O3 Hf2 O3 90.35(12) 11_565 2_655
O3 Hf2 O4 83.29(11) 6_554 .
O3 Hf2 O4 169.97(11) 11_565 .
O3 Hf2 O4 97.41(11) 2_655 .
O3 Hf2 O4 97.41(11) 6_554 7_556
O3 Hf2 O4 83.29(11) 11_565 7_556
O3 Hf2 O4 169.98(11) 2_655 7_556
O4 Hf2 O4 89.83(11) . 7_556
O3 Hf2 O4 169.98(11) 6_554 10_645
O3 Hf2 O4 97.41(11) 11_565 10_645
O3 Hf2 O4 83.29(12) 2_655 10_645
O4 Hf2 O4 89.83(11) . 10_645
O4 Hf2 O4 89.83(11) 7_556 10_645
O2 P1 O3 109.77(17) 9_645 .
O2 P1 O1 108.99(17) 9_645 .
O3 P1 O1 110.84(16) . .
O2 P1 O4 108.35(16) 9_645 .
O3 P1 O4 108.24(17) . .
O1 P1 O4 110.60(17) . .
P1 O1 Hf1 138.17(18) . .
P1 O2 Hf1 169.7(2) 5_654 .
P1 O3 Hf2 156.32(19) . 2_654
P1 O3 Li1 89.8(3) . .
Hf2 O3 Li1 103.01(12) 2_654 .
P1 O4 Hf2 153.96(18) . .
P1 O4 Li1 95.27(15) . .
Hf2 O4 Li1 107.9(3) . .
Li1 O5 H51 137(5) . .
Li1 O6 H61 111(7) . .
O5 Li1 O6 180.0(9) . .
O5 Li1 O4 90.7(6) . .
O6 Li1 O4 89.3(6) . .
O5 Li1 O4 90.7(6) . 12
O6 Li1 O4 89.3(6) . 12
O4 Li1 O4 119.99(3) . 12
O5 Li1 O4 90.7(6) . 6_554
O6 Li1 O4 89.3(6) . 6_554
O4 Li1 O4 119.99(3) . 6_554
O4 Li1 O4 119.99(3) 12 6_554
O5 Li1 O3 81.4(6) . .
O6 Li1 O3 98.6(6) . .
O4 Li1 O3 57.12(10) . .
O4 Li1 O3 63.86(10) 12 .
O4 Li1 O3 171.4(11) 6_554 .
O5 Li1 O3 81.4(6) . 12
O6 Li1 O3 98.6(6) . 12
O4 Li1 O3 171.4(11) . 12
O4 Li1 O3 57.12(10) 12 12
O4 Li1 O3 63.86(10) 6_554 12
O3 Li1 O3 117.8(3) . 12
O5 Li1 O3 81.4(6) . 6_554
O6 Li1 O3 98.6(6) . 6_554
O4 Li1 O3 63.86(10) . 6_554
O4 Li1 O3 171.4(11) 12 6_554
O4 Li1 O3 57.12(10) 6_554 6_554
O3 Li1 O3 117.8(3) . 6_554
O3 Li1 O3 117.8(3) 12 6_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hf1 O2 2.030(3) 10_645
Hf1 O2 2.030(3) 7_556
Hf1 O2 2.030(3) .
Hf1 O1 2.074(3) .
Hf1 O1 2.074(3) 7_556
Hf1 O1 2.074(3) 10_645
Hf2 O3 2.060(3) 6_554
Hf2 O3 2.060(3) 11_565
Hf2 O3 2.060(3) 2_655
Hf2 O4 2.067(3) .
Hf2 O4 2.067(3) 7_556
Hf2 O4 2.067(3) 10_645
P1 O2 1.521(3) 9_645
P1 O3 1.529(3) .
P1 O1 1.529(3) .
P1 O4 1.532(3) .
P1 Li1 3.065(2) .
O2 P1 1.521(3) 5_654
O3 Hf2 2.060(3) 2_654
O3 Li1 2.663(5) .
O4 Li1 2.517(3) .
O5 Li1 1.80(3) .
O5 H51 0.78(7) .
O6 Li1 1.85(3) .
O6 H61 0.71(7) .
Li1 O4 2.517(3) 12
Li1 O4 2.517(3) 6_554
Li1 O3 2.663(5) 12
Li1 O3 2.663(5) 6_554
