#------------------------------------------------------------------------------
#$Date: 2021-03-09 10:21:09 +0200 (Tue, 09 Mar 2021) $
#$Revision: 262909 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560953.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_1560953
loop_
_publ_author_name
'Cramer, Alisha J.'
'Cole, Jacqueline M.'
_publ_section_title
;
 Host-guest prospects of neodymium and gadolinium ultraphosphate
 frameworks for nuclear waste storage: Multi-temperature topological
 analysis of nanoporous cages in RP5O14
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              250
_journal_page_last               257
_journal_paper_doi               10.1016/j.jssc.2018.07.020
_journal_volume                  266
_journal_year                    2018
_chemical_formula_sum            'Nd O14 P5'
_chemical_formula_weight         523.09
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.561(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.759(4)
_cell_length_b                   8.987(4)
_cell_length_c                   13.028(6)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1025.5(8)
_computing_cell_refinement
;
Rigaku CrystalClear-SM Expert 2.0
;
_computing_data_collection       'Rigaku CrystalClear-SM Expert 2.0'
_computing_data_reduction
;
Rigaku CrystalClear-SM Expert 2.0
;
_computing_molecular_graphics
;
SHELXTL-PLUS (Sheldrick, 1995)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Rigaku Saturn 724+ CCD'
_diffrn_measurement_method       'ω scans'
_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  0.1044
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3721
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.931
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
T. Higashi, ABSCOR, empirical absorption correction
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.498
_refine_diff_density_min         -2.831
_refine_diff_density_rms         0.393
_refine_ls_extinction_coef       0.0065(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0558
_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)+(0.1117P)²+4.2903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                2277
_reflns_number_total             2325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nd_013_250a.cif
_cod_data_source_block           nd_013_250a
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.72281(3) 0.19037(3) 0.50135(2) 0.0076(2) Uani 1 1 d . . .
P1 P 0.75432(18) 0.54785(18) 0.66459(12) 0.0077(3) Uani 1 1 d . . .
P2 P 0.7745(2) 0.55176(17) 0.33658(12) 0.0081(3) Uani 1 1 d . . .
P3 P 1.00691(18) 0.50258(17) 0.17451(12) 0.0077(3) Uani 1 1 d . . .
P4 P 0.68658(19) 0.75388(17) 0.49971(11) 0.0081(3) Uani 1 1 d . . .
P5 P 0.49151(18) 0.00613(18) 0.29496(12) 0.0083(3) Uani 1 1 d . . .
O1 O 0.7944(7) 0.6847(5) 0.4118(4) 0.0129(11) Uani 1 1 d . . .
O2 O 0.7769(7) 0.6921(4) 0.5994(4) 0.0110(10) Uani 1 1 d . . .
O3 O 0.7702(6) 0.4049(6) 0.3841(4) 0.0160(9) Uani 1 1 d . . .
O4 O 0.9097(5) 0.5831(5) 0.2638(3) 0.0126(9) Uani 1 1 d . . .
O5 O 0.7095(6) -0.0848(7) 0.4994(3) 0.0166(11) Uani 1 1 d . . .
O6 O 0.5834(6) 0.1195(5) 0.3492(4) 0.0147(9) Uani 1 1 d . . .
O7 O 0.7801(6) 0.4079(6) 0.6098(4) 0.0171(10) Uani 1 1 d . . .
O8 O 0.5911(5) 0.5705(6) 0.7073(4) 0.0153(9) Uani 1 1 d . . .
O9 O 0.4663(6) 0.3143(5) 0.5067(4) 0.0117(9) Uani 1 1 d . . .
O10 O 0.8657(6) 0.5812(5) 0.7563(4) 0.0150(9) Uani 1 1 d . . .
O11 O 0.5873(6) 0.1150(5) 0.6518(4) 0.0145(9) Uani 1 1 d . . .
O12 O 0.6283(6) 0.5978(5) 0.2741(4) 0.0136(9) Uani 1 1 d . . .
O13 O 0.9167(5) 0.1153(5) 0.6249(4) 0.0153(9) Uani 1 1 d . . .
O14 O 0.9222(5) 0.1227(5) 0.3850(4) 0.0129(9) Uani 1 1 d . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
O11 Nd1 O14 144.36(17) . .
O11 Nd1 O6 110.33(17) . .
O14 Nd1 O6 77.24(17) . .
O11 Nd1 O13 74.21(18) . .
O14 Nd1 O13 80.77(17) . .
O6 Nd1 O13 145.15(18) . .
O11 Nd1 O7 81.67(17) . .
O14 Nd1 O7 114.72(17) . .
O6 Nd1 O7 141.52(17) . .
O13 Nd1 O7 72.70(17) . .
O11 Nd1 O5 72.72(16) . .
O14 Nd1 O5 76.98(16) . .
O6 Nd1 O5 72.74(16) . .
O13 Nd1 O5 76.19(17) . .
O7 Nd1 O5 143.99(16) . .
O11 Nd1 O3 143.55(17) . .
O14 Nd1 O3 71.54(16) . .
O6 Nd1 O3 77.66(17) . .
O13 Nd1 O3 120.11(17) . .
O7 Nd1 O3 72.8(2) . .
O5 Nd1 O3 140.62(16) . .
O11 Nd1 O9 69.66(16) . .
O14 Nd1 O9 141.88(16) . .
O6 Nd1 O9 72.12(16) . .
O13 Nd1 O9 136.61(17) . .
O7 Nd1 O9 78.97(16) . .
O5 Nd1 O9 113.69(16) . .
O3 Nd1 O9 80.12(16) . .
O7 P1 O8 115.7(3) . .
O7 P1 O2 115.2(3) . .
O8 P1 O2 102.0(3) . .
O7 P1 O10 116.0(3) . .
O8 P1 O10 105.7(3) . .
O2 P1 O10 100.1(3) . .
O3 P2 O4 116.5(3) . .
O3 P2 O1 115.6(3) . .
O4 P2 O1 99.5(3) . .
O3 P2 O12 115.8(3) . .
O4 P2 O12 105.1(3) . .
O1 P2 O12 102.2(3) . .
O13 P3 O14 121.7(3) 4_565 2_755
O13 P3 O10 106.0(3) 4_565 3_766
O14 P3 O10 110.1(3) 2_755 3_766
O13 P3 O4 110.8(3) 4_565 .
O14 P3 O4 106.2(3) 2_755 .
O10 P3 O4 100.0(3) 3_766 .
O5 P4 O9 122.4(3) 1_565 3_666
O5 P4 O2 106.1(3) 1_565 .
O9 P4 O2 109.9(3) 3_666 .
O5 P4 O1 107.3(3) 1_565 .
O9 P4 O1 109.7(3) 3_666 .
O2 P4 O1 98.8(3) . .
O11 P5 O6 122.9(3) 3_656 .
O11 P5 O8 106.3(3) 3_656 4_565
O6 P5 O8 109.9(3) . 4_565
O11 P5 O12 109.8(3) 3_656 2_645
O6 P5 O12 105.4(3) . 2_645
O8 P5 O12 100.3(3) 4_565 2_645
P2 O1 P4 132.8(4) . .
P1 O2 P4 131.2(4) . .
P2 O3 Nd1 164.5(3) . .
P2 O4 P3 140.2(3) . .
P4 O5 Nd1 174.7(3) 1_545 .
P5 O6 Nd1 148.1(3) . .
P1 O7 Nd1 158.5(3) . .
P1 O8 P5 135.2(3) . 4_566
P4 O9 Nd1 128.8(2) 3_666 .
P1 O10 P3 139.5(3) . 3_766
P5 O11 Nd1 146.6(3) 3_656 .
P2 O12 P5 133.1(3) . 2_655
P3 O13 Nd1 149.8(3) 4_566 .
P3 O14 Nd1 146.3(3) 2_745 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O11 2.399(5) .
Nd1 O14 2.402(5) .
Nd1 O6 2.404(5) .
Nd1 O13 2.424(5) .
Nd1 O7 2.460(5) .
Nd1 O5 2.476(6) .
Nd1 O3 2.497(5) .
Nd1 O9 2.509(5) .
P1 O7 1.465(5) .
P1 O8 1.552(5) .
P1 O2 1.564(5) .
P1 O10 1.564(5) .
P2 O3 1.458(5) .
P2 O4 1.551(5) .
P2 O1 1.554(5) .
P2 O12 1.566(5) .
P3 O13 1.468(5) 4_565
P3 O14 1.470(5) 2_755
P3 O10 1.614(5) 3_766
P3 O4 1.619(5) .
P4 O5 1.463(6) 1_565
P4 O9 1.475(5) 3_666
P4 O2 1.613(6) .
P4 O1 1.616(6) .
P5 O11 1.467(5) 3_656
P5 O6 1.475(5) .
P5 O8 1.600(5) 4_565
P5 O12 1.604(5) 2_645
O5 P4 1.463(6) 1_545
O8 P5 1.600(5) 4_566
O9 P4 1.475(5) 3_666
O10 P3 1.614(5) 3_766
O11 P5 1.467(5) 3_656
O12 P5 1.604(5) 2_655
O13 P3 1.468(5) 4_566
O14 P3 1.470(5) 2_745

_cod_database_fobs_code 1560953
