#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/09/2220941.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_2220941
loop_
_publ_author_name
'Ben Zarkouna, Emna'
'Driss, Ahmed'
'Férid, Mokhtar'
_publ_section_title
;
 LiHo(PO₃)₄
;
_journal_coeditor_code           WM2216
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i10
_journal_paper_doi               10.1107/S1600536809001767
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Li Ho (P O3)4'
_chemical_formula_structural     'Li Ho (PO3)4'
_chemical_formula_sum            'Ho Li O12 P4'
_chemical_formula_weight         487.75
_chemical_name_common            'Lithium holmium polyphosphate'
_chemical_name_systematic
;
Lithium holmium(III) polyphosphate(V)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     'heavy method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.99(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.280(3)
_cell_length_b                   7.039(2)
_cell_length_c                   9.561(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.69
_cell_measurement_theta_min      10.14
_cell_volume                     886.5(4)
_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, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1500
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.716
_exptl_absorpt_correction_T_max  0.3777
_exptl_absorpt_correction_T_min  0.0952
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.654
_exptl_crystal_description       Plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.746
_refine_diff_density_min         -3.183
_refine_ls_extinction_coef       0.0014(3)
_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   1.124
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0459P)²+12.7265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                1076
_reflns_number_total             1078
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2216.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220941
_cod_database_fobs_code          2220941
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li Li 0.0000 0.708(2) 0.2500 0.015(3) Uani d S 1 . .
Ho Ho 0.0000 0.20312(4) 0.2500 0.00730(10) Uani d S 1 . .
P P1 0.13774(8) 0.5517(2) 0.61570(10) 0.0067(2) Uani d . 1 . .
P P2 0.14654(8) 0.1504(2) 0.69610(10) 0.0068(2) Uani d . 1 . .
O O1 0.1137(3) 0.7154(5) 0.6843(5) 0.0118(7) Uani d . 1 . .
O O2 0.0711(3) 0.0845(5) 0.7255(5) 0.0116(6) Uani d . 1 . .
O O3 0.1280(3) 0.1150(5) 0.5262(4) 0.0121(7) Uani d . 1 . .
O O4 0.1568(3) 0.3740(5) 0.7337(4) 0.0107(6) Uani d . 1 . .
O O5 0.2552(2) 0.0776(5) 0.8526(4) 0.0105(6) Uani d . 1 . .
O O6 0.0652(2) 0.5022(5) 0.4280(4) 0.0104(6) Uani d . 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Li 0.018(6) 0.011(6) 0.020(7) 0.000 0.012(6) 0.000
Ho 0.0063(2) 0.0076(2) 0.0071(2) 0.000 0.00340(10) 0.000
P1 0.0052(5) 0.0069(5) 0.0072(5) -0.0002(4) 0.0031(4) -0.0001(4)
P2 0.0051(5) 0.0072(5) 0.0073(5) -0.0001(4) 0.0032(4) 0.0009(4)
O1 0.012(2) 0.009(2) 0.016(2) 0.0010(10) 0.0090(10) -0.0020(10)
O2 0.0080(10) 0.012(2) 0.016(2) 0.0010(10) 0.0080(10) 0.0020(10)
O3 0.012(2) 0.014(2) 0.0080(10) 0.0020(10) 0.0040(10) 0.0000(10)
O4 0.015(2) 0.0070(10) 0.0090(10) 0.0010(10) 0.0070(10) 0.0020(10)
O5 0.0050(10) 0.016(2) 0.0100(10) 0.0020(10) 0.0050(10) 0.0020(10)
O6 0.0070(10) 0.014(2) 0.0060(10) -0.0010(10) 0.0010(10) 0.0000(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Ho Ho -0.2175 4.6783 '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
5 -1 -6
-5 -1 5
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
_geom_angle_publ_flag
O2 Li O2 6_565 5_566 83.7(5) ?
O2 Li O6 6_565 2 119.57(14) ?
O2 Li O6 5_566 2 125.85(14) ?
O2 Li O6 6_565 . 125.85(14) ?
O2 Li O6 5_566 . 119.57(14) ?
O6 Li O6 2 . 87.2(5) ?
O1 P1 O6 . . 118.8(2) ?
O1 P1 O4 . . 106.8(2) ?
O6 P1 O4 . . 110.8(2) ?
O1 P1 O5 . 4_556 111.7(2) ?
O6 P1 O5 . 4_556 105.0(2) ?
O4 P1 O5 . 4_556 102.7(2) ?
O2 P2 O3 . . 119.6(2) ?
O2 P2 O5 . . 107.9(2) ?
O3 P2 O5 . . 111.9(2) ?
O2 P2 O4 . . 104.6(2) ?
O3 P2 O4 . . 109.7(2) ?
O5 P2 O4 . . 101.2(2) ?
P1 O4 P2 . . 131.6(2) ?
P2 O5 P1 . 4_546 134.8(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li O2 6_565 1.962(9) y
Li O2 5_566 1.962(9) n
Li O6 2 1.999(9) n
Li O6 . 1.999(9) y
Ho O3 2 2.287(3) n
Ho O3 . 2.287(3) y
Ho O1 5_566 2.348(4) n
Ho O1 6_565 2.348(4) y
Ho O2 5_556 2.411(3) n
Ho O2 6 2.411(3) y
Ho O6 . 2.516(3) y
Ho O6 2 2.516(3) n
P1 O1 . 1.488(4) y
P1 O6 . 1.499(3) y
P1 O4 . 1.589(4) y
P1 O5 4_556 1.594(3) y
P2 O2 . 1.486(3) y
P2 O3 . 1.488(3) y
P2 O5 . 1.588(3) y
P2 O4 . 1.601(4) y
