#------------------------------------------------------------------------------
#$Date: 2021-03-08 12:46:42 +0200 (Mon, 08 Mar 2021) $
#$Revision: 262886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560943.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_1560943
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                 90.590(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.758(4)
_cell_length_b                   8.986(4)
_cell_length_c                   13.026(6)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1025.1(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      230(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_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  0.0917
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3794
_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    5.933
_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    3.389
_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         2.557
_refine_diff_density_min         -2.556
_refine_diff_density_rms         0.360
_refine_ls_extinction_coef       0.0053(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0528
_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)+(0.0989P)²+5.9886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                2274
_reflns_number_total             2315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nd_013_230_a.cif
_cod_data_source_block           nd_013_230_a
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560943
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(4) 0.19042(3) 0.50135(2) 0.0083(2) Uani 1 1 d . . .
P1 P 0.75414(19) 0.54800(18) 0.66468(12) 0.0082(3) Uani 1 1 d . . .
P2 P 0.7750(2) 0.55204(17) 0.33649(12) 0.0082(3) Uani 1 1 d . . .
P3 P 1.00715(19) 0.50225(18) 0.17436(12) 0.0089(3) Uani 1 1 d . . .
P4 P 0.68671(19) 0.75371(17) 0.49972(12) 0.0088(3) Uani 1 1 d . . .
P5 P 0.4914(2) 0.00657(19) 0.29525(12) 0.0092(3) Uani 1 1 d . . .
O1 O 0.7943(6) 0.6844(5) 0.4123(4) 0.0117(10) Uani 1 1 d . . .
O2 O 0.7776(7) 0.6919(5) 0.5997(4) 0.0113(10) Uani 1 1 d . . .
O3 O 0.7805(6) 0.4091(6) 0.6104(4) 0.0168(10) Uani 1 1 d . . .
O4 O 0.7698(6) 0.4052(6) 0.3839(4) 0.0145(9) Uani 1 1 d . . .
O5 O 0.7100(6) -0.0845(7) 0.4985(4) 0.0183(11) Uani 1 1 d . . .
O6 O 0.9104(6) 0.5813(5) 0.2638(4) 0.0133(9) Uani 1 1 d . . .
O7 O 0.5838(6) 0.1193(6) 0.3493(4) 0.0171(10) Uani 1 1 d . . .
O8 O 0.8646(6) 0.5812(5) 0.7567(4) 0.0127(9) Uani 1 1 d . . .
O9 O 0.4673(6) 0.3139(5) 0.5063(4) 0.0127(10) Uani 1 1 d . . .
O10 O 0.5910(6) 0.5696(6) 0.7070(4) 0.0145(9) Uani 1 1 d . . .
O11 O 0.9155(6) 0.1148(5) 0.6246(4) 0.0159(9) Uani 1 1 d . . .
O12 O 0.5865(6) 0.1147(6) 0.6519(4) 0.0165(10) Uani 1 1 d . . .
O13 O 0.9222(6) 0.1234(5) 0.3855(4) 0.0150(9) Uani 1 1 d . . .
O14 O 0.6300(6) 0.5986(6) 0.2739(4) 0.0142(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
O13 Nd1 O7 77.30(18) . .
O13 Nd1 O12 144.43(18) . .
O7 Nd1 O12 110.23(18) . .
O13 Nd1 O11 80.74(17) . .
O7 Nd1 O11 144.93(18) . .
O12 Nd1 O11 74.19(18) . .
O13 Nd1 O5 76.87(17) . .
O7 Nd1 O5 72.51(17) . .
O12 Nd1 O5 72.94(17) . .
O11 Nd1 O5 76.11(17) . .
O13 Nd1 O3 114.55(18) . .
O7 Nd1 O3 141.64(18) . .
O12 Nd1 O3 81.75(18) . .
O11 Nd1 O3 72.81(17) . .
O5 Nd1 O3 144.17(16) . .
O13 Nd1 O9 141.83(16) . .
O7 Nd1 O9 72.11(17) . .
O12 Nd1 O9 69.67(17) . .
O11 Nd1 O9 136.70(17) . .
O5 Nd1 O9 113.79(17) . .
O3 Nd1 O9 79.07(16) . .
O13 Nd1 O4 71.51(17) . .
O7 Nd1 O4 77.64(17) . .
O12 Nd1 O4 143.52(17) . .
O11 Nd1 O4 120.38(17) . .
O5 Nd1 O4 140.34(16) . .
O3 Nd1 O4 72.81(19) . .
O9 Nd1 O4 80.00(16) . .
O3 P1 O10 115.6(3) . .
O3 P1 O2 115.2(3) . .
O10 P1 O2 102.5(3) . .
O3 P1 O8 115.9(3) . .
O10 P1 O8 105.6(3) . .
O2 P1 O8 100.0(3) . .
O4 P2 O6 116.1(3) . .
O4 P2 O1 115.3(3) . .
O6 P2 O1 100.3(3) . .
O4 P2 O14 115.9(3) . .
O6 P2 O14 105.0(3) . .
O1 P2 O14 102.1(3) . .
O11 P3 O13 121.6(3) 4_565 2_755
O11 P3 O6 110.2(3) 4_565 .
O13 P3 O6 106.4(3) 2_755 .
O11 P3 O8 106.7(3) 4_565 3_766
O13 P3 O8 110.0(3) 2_755 3_766
O6 P3 O8 99.8(3) . 3_766
O5 P4 O9 122.2(3) 1_565 3_666
O5 P4 O1 107.0(3) 1_565 .
O9 P4 O1 110.1(3) 3_666 .
O5 P4 O2 106.3(3) 1_565 .
O9 P4 O2 110.0(3) 3_666 .
O1 P4 O2 98.6(3) . .
O12 P5 O7 123.0(3) 3_656 .
O12 P5 O10 106.2(3) 3_656 4_565
O7 P5 O10 109.7(3) . 4_565
O12 P5 O14 109.6(3) 3_656 2_645
O7 P5 O14 105.7(3) . 2_645
O10 P5 O14 100.3(3) 4_565 2_645
P2 O1 P4 133.2(4) . .
P1 O2 P4 130.9(3) . .
P1 O3 Nd1 158.2(3) . .
P2 O4 Nd1 164.6(3) . .
P4 O5 Nd1 174.4(3) 1_545 .
P2 O6 P3 141.1(3) . .
P5 O7 Nd1 148.2(3) . .
P1 O8 P3 139.4(3) . 3_766
P4 O9 Nd1 129.2(3) 3_666 .
P1 O10 P5 135.4(3) . 4_566
P3 O11 Nd1 150.4(3) 4_566 .
P5 O12 Nd1 146.4(3) 3_656 .
P3 O13 Nd1 146.0(3) 2_745 .
P2 O14 P5 133.0(3) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O13 2.397(5) .
Nd1 O7 2.401(5) .
Nd1 O12 2.404(5) .
Nd1 O11 2.414(5) .
Nd1 O5 2.473(6) .
Nd1 O3 2.474(5) .
Nd1 O9 2.499(5) .
Nd1 O4 2.500(5) .
P1 O3 1.454(5) .
P1 O10 1.549(5) .
P1 O2 1.560(5) .
P1 O8 1.561(5) .
P2 O4 1.458(5) .
P2 O6 1.548(5) .
P2 O1 1.554(5) .
P2 O14 1.559(5) .
P3 O11 1.470(5) 4_565
P3 O13 1.478(5) 2_755
P3 O6 1.612(5) .
P3 O8 1.615(5) 3_766
P4 O5 1.468(6) 1_565
P4 O9 1.480(5) 3_666
P4 O1 1.611(5) .
P4 O2 1.617(5) .
P5 O12 1.462(5) 3_656
P5 O7 1.471(5) .
P5 O10 1.603(5) 4_565
P5 O14 1.615(5) 2_645
O5 P4 1.468(6) 1_545
O8 P3 1.615(5) 3_766
O9 P4 1.480(5) 3_666
O10 P5 1.603(5) 4_566
O11 P3 1.470(5) 4_566
O12 P5 1.462(5) 3_656
O13 P3 1.478(5) 2_745
O14 P5 1.615(5) 2_655

_cod_database_fobs_code 1560943
