#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/50/2225059.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_2225059
loop_
_publ_author_name
'Zhao, Dan'
'Li, Feifei'
'Cheng, Wendan'
'Zhang, Hao'
_publ_section_title
;
 Lithium samarium polyphosphate, LiSm(PO₃)₄
;
_journal_coeditor_code           MG2086
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i3
_journal_paper_doi               10.1107/S1600536809055822
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Li Sm (P O3)4'
_chemical_formula_sum            'Li O12 P4 Sm'
_chemical_formula_weight         473.17
_chemical_name_common            'lithium samarium polyphosphate'
_chemical_name_systematic        'lithium samarium polyphosphate'
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.138(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.379(2)
_cell_length_b                   7.0499(9)
_cell_length_c                   9.6936(12)
_cell_measurement_reflns_used    487
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.10
_cell_volume                     904.0(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2405
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.271
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.710
_refine_ls_extinction_coef       0.0069(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   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0186
_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)+(0.0274P)²+6.0112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                843
_reflns_number_total             854
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            mg2086.cif
_cod_data_source_block           I
_cod_original_cell_volume        903.96(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225059
_cod_database_fobs_code          2225059
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 Li1 0.5000 0.2975(12) 0.7500 0.014(2) Uani d S 1 . .
Sm Sm1 0.5000 0.20102(3) 0.2500 0.00541(15) Uani d S 1 . .
P P1 0.36163(7) 0.55515(13) 0.33744(11) 0.0057(2) Uani d . 1 . .
P P2 0.35188(7) 0.15529(14) 0.40335(12) 0.0056(2) Uani d . 1 . .
O O1 0.3857(2) 0.7182(4) 0.4524(4) 0.0117(6) Uani d . 1 . .
O O2 0.3410(2) 0.3787(4) 0.4149(3) 0.0094(5) Uani d . 1 . .
O O3 0.4267(2) 0.0930(4) 0.5830(3) 0.0104(5) Uani d . 1 . .
O O4 0.3705(2) 0.1147(4) 0.2737(3) 0.0104(5) Uani d . 1 . .
O O5 0.43430(19) 0.5038(4) 0.2978(3) 0.0094(5) Uani d . 1 . .
O O6 0.25564(19) 0.5836(4) 0.1557(3) 0.0091(5) Uani d . 1 . .
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'
Sm Sm -0.1638 3.4418 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Li1 O3 . 2_656 85.4(4) ?
O3 Li1 O5 . 6_566 124.08(11) ?
O3 Li1 O5 2_656 6_566 118.63(11) ?
O3 Li1 O5 . 5_666 118.63(11) ?
O3 Li1 O5 2_656 5_666 124.08(11) ?
O5 Li1 O5 6_566 5_666 90.0(4) ?
O3 Li1 P2 . . 27.29(8) ?
O3 Li1 P2 2_656 . 112.7(3) ?
O5 Li1 P2 6_566 . 108.29(11) ?
O5 Li1 P2 5_666 . 99.83(10) ?
O3 Li1 P2 . 2_656 112.7(3) ?
O3 Li1 P2 2_656 2_656 27.29(8) ?
O5 Li1 P2 6_566 2_656 99.83(10) ?
O5 Li1 P2 5_666 2_656 108.29(11) ?
P2 Li1 P2 . 2_656 139.9(3) ?
O3 Li1 P1 . 6_566 106.74(11) ?
O3 Li1 P1 2_656 6_566 102.43(10) ?
O5 Li1 P1 6_566 6_566 25.02(8) ?
O5 Li1 P1 5_666 6_566 114.9(3) ?
P2 Li1 P1 . 6_566 100.84(3) ?
P2 Li1 P1 2_656 6_566 92.67(3) ?
O3 Li1 P1 . 5_666 102.43(10) ?
O3 Li1 P1 2_656 5_666 106.74(11) ?
O5 Li1 P1 6_566 5_666 114.9(3) ?
O5 Li1 P1 5_666 5_666 25.02(8) ?
P2 Li1 P1 . 5_666 92.67(3) ?
P2 Li1 P1 2_656 5_666 100.84(3) ?
P1 Li1 P1 6_566 5_666 139.9(3) ?
O3 Li1 Sm1 . 5_656 42.70(19) ?
O3 Li1 Sm1 2_656 5_656 42.70(19) ?
O5 Li1 Sm1 6_566 5_656 135.01(19) ?
O5 Li1 Sm1 5_666 5_656 135.01(19) ?
P2 Li1 Sm1 . 5_656 69.97(16) ?
P2 Li1 Sm1 2_656 5_656 69.97(16) ?
P1 Li1 Sm1 6_566 5_656 110.03(16) ?
P1 Li1 Sm1 5_666 5_656 110.03(16) ?
O3 Li1 Sm1 . 5_666 137.30(19) ?
O3 Li1 Sm1 2_656 5_666 137.30(19) ?
O5 Li1 Sm1 6_566 5_666 44.99(19) ?
O5 Li1 Sm1 5_666 5_666 44.99(19) ?
P2 Li1 Sm1 . 5_666 110.03(16) ?
P2 Li1 Sm1 2_656 5_666 110.03(16) ?
P1 Li1 Sm1 6_566 5_666 69.97(16) ?
P1 Li1 Sm1 5_666 5_666 69.97(16) ?
Sm1 Li1 Sm1 5_656 5_666 180.0 ?
O4 Sm1 O4 . 2_655 149.93(13) ?
O4 Sm1 O1 . 5_666 93.04(10) ?
O4 Sm1 O1 2_655 5_666 94.01(10) ?
O4 Sm1 O1 . 6_565 94.01(10) ?
O4 Sm1 O1 2_655 6_565 93.04(10) ?
O1 Sm1 O1 5_666 6_565 152.59(13) ?
O4 Sm1 O3 . 6 74.20(9) ?
O4 Sm1 O3 2_655 6 80.54(9) ?
O1 Sm1 O3 5_666 6 136.12(9) ?
O1 Sm1 O3 6_565 6 71.22(9) ?
O4 Sm1 O3 . 5_656 80.54(9) ?
O4 Sm1 O3 2_655 5_656 74.20(9) ?
O1 Sm1 O3 5_666 5_656 71.22(9) ?
O1 Sm1 O3 6_565 5_656 136.12(9) ?
O3 Sm1 O3 6 5_656 65.38(12) ?
O4 Sm1 O5 . . 72.34(9) ?
O4 Sm1 O5 2_655 . 137.49(9) ?
O1 Sm1 O5 5_666 . 72.38(9) ?
O1 Sm1 O5 6_565 . 84.63(9) ?
O3 Sm1 O5 6 . 136.79(8) ?
O3 Sm1 O5 5_656 . 132.74(9) ?
O4 Sm1 O5 . 2_655 137.49(9) ?
O4 Sm1 O5 2_655 2_655 72.34(9) ?
O1 Sm1 O5 5_666 2_655 84.63(9) ?
O1 Sm1 O5 6_565 2_655 72.38(9) ?
O3 Sm1 O5 6 2_655 132.74(9) ?
O3 Sm1 O5 5_656 2_655 136.79(8) ?
O5 Sm1 O5 . 2_655 66.51(12) ?
O4 Sm1 Li1 . 5_656 74.97(7) ?
O4 Sm1 Li1 2_655 5_656 74.97(7) ?
O1 Sm1 Li1 5_666 5_656 103.71(6) ?
O1 Sm1 Li1 6_565 5_656 103.71(6) ?
O3 Sm1 Li1 6 5_656 32.69(6) ?
O3 Sm1 Li1 5_656 5_656 32.69(6) ?
O5 Sm1 Li1 . 5_656 146.74(6) ?
O5 Sm1 Li1 2_655 5_656 146.74(6) ?
O4 Sm1 Li1 . 5_666 105.03(7) ?
O4 Sm1 Li1 2_655 5_666 105.03(7) ?
O1 Sm1 Li1 5_666 5_666 76.29(6) ?
O1 Sm1 Li1 6_565 5_666 76.29(6) ?
O3 Sm1 Li1 6 5_666 147.31(6) ?
O3 Sm1 Li1 5_656 5_666 147.31(6) ?
O5 Sm1 Li1 . 5_666 33.26(6) ?
O5 Sm1 Li1 2_655 5_666 33.26(6) ?
Li1 Sm1 Li1 5_656 5_666 180.0000(10) ?
O1 P1 O5 . . 118.76(17) ?
O1 P1 O2 . . 106.74(15) ?
O5 P1 O2 . . 110.85(15) ?
O1 P1 O6 . . 111.48(16) ?
O5 P1 O6 . . 105.01(14) ?
O2 P1 O6 . . 102.92(15) ?
O1 P1 Li1 . 5_666 91.88(18) ?
O2 P1 Li1 . 5_666 143.38(18) ?
O6 P1 Li1 . 5_666 98.86(11) ?
O4 P2 O3 . . 119.71(16) ?
O4 P2 O6 . 4_545 111.89(15) ?
O3 P2 O6 . 4_545 107.63(15) ?
O4 P2 O2 . . 109.68(15) ?
O3 P2 O2 . . 104.96(15) ?
O6 P2 O2 4_545 . 101.19(15) ?
O4 P2 Li1 . . 126.36(11) ?
O6 P2 Li1 4_545 . 121.18(11) ?
O2 P2 Li1 . . 68.45(19) ?
P1 O1 Sm1 . 5_666 139.38(17) ?
P1 O2 P2 . . 132.45(17) ?
P2 O3 Li1 . . 115.5(2) ?
P2 O3 Sm1 . 5_656 139.82(16) ?
Li1 O3 Sm1 . 5_656 104.6(2) ?
P2 O4 Sm1 . . 132.98(16) ?
P1 O5 Li1 . 5_666 120.9(2) ?
P1 O5 Sm1 . . 137.19(16) ?
Li1 O5 Sm1 5_666 . 101.8(2) ?
P2 O6 P1 4 . 133.96(18) ?
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
Li1 O3 . 1.962(7) ?
Li1 O3 2_656 1.962(7) ?
Li1 O5 6_566 1.980(7) ?
Li1 O5 5_666 1.980(7) ?
Li1 P2 . 2.927(3) ?
Li1 P2 2_656 2.927(3) ?
Li1 P1 6_566 3.033(3) ?
Li1 P1 5_666 3.033(3) ?
Sm1 O4 . 2.345(3) ?
Sm1 O4 2_655 2.345(3) ?
Sm1 O1 5_666 2.405(3) ?
Sm1 O1 6_565 2.405(3) ?
Sm1 O3 6 2.463(3) ?
Sm1 O3 5_656 2.463(3) ?
Sm1 O5 . 2.553(3) ?
Sm1 O5 2_655 2.553(3) ?
P1 O1 . 1.483(3) ?
P1 O5 . 1.495(3) ?
P1 O2 . 1.590(3) ?
P1 O6 . 1.597(3) ?
P1 Li1 5_666 3.033(3) ?
P2 O4 . 1.485(3) ?
P2 O3 . 1.487(3) ?
P2 O6 4_545 1.580(3) ?
P2 O2 . 1.596(3) ?
O1 Sm1 5_666 2.405(3) ?
O3 Sm1 5_656 2.463(3) ?
O5 Li1 5_666 1.980(7) ?
O6 P2 4 1.580(3) ?
