#------------------------------------------------------------------------------
#$Date: 2021-03-09 10:19:05 +0200 (Tue, 09 Mar 2021) $
#$Revision: 262908 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560952.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_1560952
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                 90.595(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.764(4)
_cell_length_b                   8.990(4)
_cell_length_c                   13.034(6)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1026.9(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      240(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_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  0.0951
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3830
_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    5.922
_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    3.383
_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         2.905
_refine_diff_density_min         -2.971
_refine_diff_density_rms         0.385
_refine_ls_extinction_coef       0.0058(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1033P)²+5.2656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                2285
_reflns_number_total             2326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nd_013_240a.cif
_cod_data_source_block           nd_013_240a
_cod_original_cell_volume        1027.0(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560952
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 0.27724(3) 0.19051(3) 0.99866(2) 0.0084(2) Uani 1 1 d . . .
P1 P 0.24549(17) 0.54816(17) 0.83527(11) 0.0083(3) Uani 1 1 d . . .
P2 P 0.22548(19) 0.55183(17) 1.16328(12) 0.0087(3) Uani 1 1 d . . .
P3 P 0.31331(19) 0.75375(17) 1.00033(11) 0.0092(3) Uani 1 1 d . . .
P4 P -0.00712(17) 0.50248(16) 1.32554(11) 0.0089(3) Uani 1 1 d . . .
P5 P 0.50870(18) 0.00639(18) 1.20496(11) 0.0092(3) Uani 1 1 d . . .
O1 O 0.2055(6) 0.6851(5) 1.0880(4) 0.0130(10) Uani 1 1 d . . .
O2 O 0.2226(6) 0.6915(4) 0.9000(4) 0.0116(10) Uani 1 1 d . . .
O3 O 0.2898(6) -0.0850(6) 1.0015(3) 0.0186(11) Uani 1 1 d . . .
O4 O 0.2304(6) 0.4062(5) 1.1162(4) 0.0155(9) Uani 1 1 d . . .
O5 O 0.2200(6) 0.4098(6) 0.8894(4) 0.0164(9) Uani 1 1 d . . .
O6 O 0.5326(5) 0.3140(4) 0.9932(4) 0.0109(9) Uani 1 1 d . . .
O7 O 0.0898(6) 0.5821(5) 1.2366(3) 0.0132(9) Uani 1 1 d . . .
O8 O 0.4164(5) 0.1189(5) 1.1506(4) 0.0158(9) Uani 1 1 d . . .
O9 O 0.1342(5) 0.5807(5) 0.7428(3) 0.0128(8) Uani 1 1 d . . .
O10 O 0.4083(5) 0.5696(5) 0.7930(4) 0.0149(9) Uani 1 1 d . . .
O11 O 0.4134(6) 0.1147(5) 0.8481(3) 0.0164(9) Uani 1 1 d . . .
O12 O 0.0834(5) 0.1152(5) 0.8754(4) 0.0159(9) Uani 1 1 d . . .
O13 O 0.3710(5) 0.5986(5) 1.2259(3) 0.0141(9) Uani 1 1 d . . .
O14 O 0.0779(5) 0.1226(5) 1.1149(4) 0.0146(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
O8 Nd1 O14 77.21(17) . .
O8 Nd1 O11 110.15(17) . .
O14 Nd1 O11 144.32(17) . .
O8 Nd1 O12 144.90(17) . .
O14 Nd1 O12 80.65(17) . .
O11 Nd1 O12 74.36(17) . .
O8 Nd1 O3 72.42(16) . .
O14 Nd1 O3 76.66(16) . .
O11 Nd1 O3 72.96(16) . .
O12 Nd1 O3 76.20(16) . .
O8 Nd1 O5 141.63(17) . .
O14 Nd1 O5 114.81(17) . .
O11 Nd1 O5 81.73(17) . .
O12 Nd1 O5 72.85(16) . .
O3 Nd1 O5 144.23(16) . .
O8 Nd1 O6 72.28(16) . .
O14 Nd1 O6 141.97(15) . .
O11 Nd1 O6 69.57(16) . .
O12 Nd1 O6 136.65(16) . .
O3 Nd1 O6 113.86(16) . .
O5 Nd1 O6 78.84(15) . .
O8 Nd1 O4 77.79(16) . .
O14 Nd1 O4 71.73(16) . .
O11 Nd1 O4 143.43(16) . .
O12 Nd1 O4 120.20(16) . .
O3 Nd1 O4 140.41(15) . .
O5 Nd1 O4 72.70(19) . .
O6 Nd1 O4 80.00(15) . .
O5 P1 O10 115.3(3) . .
O5 P1 O2 115.2(3) . .
O10 P1 O2 102.4(3) . .
O5 P1 O9 115.8(3) . .
O10 P1 O9 105.8(3) . .
O2 P1 O9 100.3(3) . .
O4 P2 O7 116.4(3) . .
O4 P2 O1 115.6(3) . .
O7 P2 O1 99.8(3) . .
O4 P2 O13 115.9(3) . .
O7 P2 O13 104.8(3) . .
O1 P2 O13 102.0(3) . .
O3 P3 O6 122.3(3) 1_565 3_667
O3 P3 O1 106.7(3) 1_565 .
O6 P3 O1 110.0(3) 3_667 .
O3 P3 O2 106.4(3) 1_565 .
O6 P3 O2 110.0(3) 3_667 .
O1 P3 O2 98.8(3) . .
O12 P4 O14 121.6(3) 4_566 2_557
O12 P4 O9 106.2(3) 4_566 3_567
O14 P4 O9 110.0(3) 2_557 3_567
O12 P4 O7 110.6(3) 4_566 .
O14 P4 O7 106.4(3) 2_557 .
O9 P4 O7 100.1(3) 3_567 .
O11 P5 O8 122.7(3) 3_657 .
O11 P5 O10 106.4(3) 3_657 4_566
O8 P5 O10 109.5(3) . 4_566
O11 P5 O13 110.0(3) 3_657 2_647
O8 P5 O13 105.6(3) . 2_647
O10 P5 O13 100.3(3) 4_566 2_647
P2 O1 P3 132.7(3) . .
P1 O2 P3 131.2(3) . .
P3 O3 Nd1 174.2(3) 1_545 .
P2 O4 Nd1 164.7(3) . .
P1 O5 Nd1 158.6(3) . .
P3 O6 Nd1 129.1(2) 3_667 .
P2 O7 P4 140.8(3) . .
P5 O8 Nd1 148.5(3) . .
P1 O9 P4 139.6(3) . 3_567
P1 O10 P5 135.7(3) . 4_565
P5 O11 Nd1 146.6(3) 3_657 .
P4 O12 Nd1 150.0(3) 4_565 .
P2 O13 P5 132.8(3) . 2_657
P4 O14 Nd1 146.3(3) 2_547 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O8 2.403(5) .
Nd1 O14 2.403(5) .
Nd1 O11 2.406(5) .
Nd1 O12 2.423(5) .
Nd1 O3 2.479(6) .
Nd1 O5 2.480(5) .
Nd1 O6 2.500(5) .
Nd1 O4 2.508(5) .
P1 O5 1.449(5) .
P1 O10 1.547(5) .
P1 O2 1.554(5) .
P1 O9 1.570(4) .
P2 O4 1.447(5) .
P2 O7 1.557(5) .
P2 O1 1.557(5) .
P2 O13 1.564(5) .
P3 O3 1.465(5) 1_565
P3 O6 1.483(5) 3_667
P3 O1 1.613(5) .
P3 O2 1.623(5) .
P4 O12 1.470(5) 4_566
P4 O14 1.471(5) 2_557
P4 O9 1.604(5) 3_567
P4 O7 1.613(5) .
P5 O11 1.463(5) 3_657
P5 O8 1.472(5) .
P5 O10 1.606(5) 4_566
P5 O13 1.610(5) 2_647
O3 P3 1.465(5) 1_545
O6 P3 1.483(5) 3_667
O9 P4 1.604(5) 3_567
O10 P5 1.606(5) 4_565
O11 P5 1.463(5) 3_657
O12 P4 1.470(5) 4_565
O13 P5 1.610(5) 2_657
O14 P4 1.471(5) 2_547

_cod_database_fobs_code 1560952
