#------------------------------------------------------------------------------
#$Date: 2021-03-09 10:53:32 +0200 (Tue, 09 Mar 2021) $
#$Revision: 262919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560963.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_1560963
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                 90.341(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7760(15)
_cell_length_b                   9.0006(12)
_cell_length_c                   13.0387(18)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1029.9(3)
_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      350(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  0.0932
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3810
_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    5.905
_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    3.374
_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         4.176
_refine_diff_density_min         -4.028
_refine_diff_density_rms         0.451
_refine_ls_extinction_coef       0.0160(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0557
_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)+(0.1042P)²+1.7615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                2285
_reflns_number_total             2323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nd_013_350_e1.cif
_cod_data_source_block           nd_013_350_e1
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560963
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 0.27697(3) 0.19002(3) 0.49904(2) 0.0105(2) Uani 1 1 d . . .
P1 P 0.77120(18) 0.44874(15) 0.33624(10) 0.0111(3) Uani 1 1 d . . .
P2 P 0.75688(16) 0.45166(16) 0.66459(10) 0.0108(3) Uani 1 1 d . . .
P3 P 0.99511(16) 0.50207(15) 0.82544(10) 0.0110(3) Uani 1 1 d . . .
P4 P 0.68640(17) 0.24606(15) 0.49977(10) 0.0114(3) Uani 1 1 d . . .
P5 P 0.49423(17) 0.50430(16) 0.79535(10) 0.0118(3) Uani 1 1 d . . .
O1 O 0.7797(6) 0.3098(4) 0.5982(4) 0.0140(9) Uani 1 1 d . . .
O2 O 0.7906(6) 0.3143(4) 0.4093(4) 0.0161(10) Uani 1 1 d . . .
O3 O 0.5323(5) 0.3138(4) 0.4953(3) 0.0168(9) Uani 1 1 d . . .
O4 O 0.2905(6) -0.0850(6) 0.5012(3) 0.0223(10) Uani 1 1 d . . .
O5 O 0.2212(6) 0.4071(5) 0.3886(4) 0.0224(9) Uani 1 1 d . . .
O6 O 0.2291(6) 0.4055(5) 0.6153(3) 0.0222(9) Uani 1 1 d . . .
O7 O 0.5957(5) 0.4248(5) 0.7099(4) 0.0230(10) Uani 1 1 d . . .
O8 O 0.3759(5) 0.5951(5) 0.7243(3) 0.0203(9) Uani 1 1 d . . .
O9 O 0.0825(5) 0.1159(5) 0.3768(3) 0.0187(8) Uani 1 1 d . . .
O10 O 0.9032(5) 0.4173(5) 0.2602(3) 0.0191(9) Uani 1 1 d . . .
O11 O 0.4132(5) 0.1156(5) 0.3487(3) 0.0209(9) Uani 1 1 d . . .
O12 O 0.4148(5) 0.1179(5) 0.6511(3) 0.0212(9) Uani 1 1 d . . .
O13 O 0.8715(5) 0.4184(5) 0.7541(3) 0.0192(8) Uani 1 1 d . . .
O14 O 0.0793(5) 0.1206(5) 0.6164(3) 0.0189(8) 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 144.43(16) . .
O11 Nd1 O12 110.35(15) . .
O14 Nd1 O12 76.48(16) . .
O11 Nd1 O9 74.80(16) . .
O14 Nd1 O9 80.74(15) . .
O12 Nd1 O9 144.78(17) . .
O11 Nd1 O5 80.95(15) . .
O14 Nd1 O5 115.79(16) . .
O12 Nd1 O5 142.15(16) . .
O9 Nd1 O5 72.43(15) . .
O11 Nd1 O4 72.90(14) . .
O14 Nd1 O4 76.57(15) . .
O12 Nd1 O4 72.39(14) . .
O9 Nd1 O4 76.45(15) . .
O5 Nd1 O4 143.55(14) . .
O11 Nd1 O6 143.06(16) . .
O14 Nd1 O6 72.00(15) . .
O12 Nd1 O6 78.18(15) . .
O9 Nd1 O6 119.52(15) . .
O5 Nd1 O6 72.95(18) . .
O4 Nd1 O6 140.96(14) . .
O11 Nd1 O3 69.98(15) . .
O14 Nd1 O3 141.07(15) . .
O12 Nd1 O3 71.97(15) . .
O9 Nd1 O3 137.48(15) . .
O5 Nd1 O3 79.12(15) . .
O4 Nd1 O3 113.71(15) . .
O6 Nd1 O3 79.63(15) . .
O6 P1 O2 115.9(3) 3_666 .
O6 P1 O10 116.4(3) 3_666 .
O2 P1 O10 99.8(3) . .
O6 P1 O8 116.4(3) 3_666 3_666
O2 P1 O8 101.6(3) . 3_666
O10 P1 O8 104.4(3) . 3_666
O5 P2 O7 116.0(3) 3_666 .
O5 P2 O1 115.6(3) 3_666 .
O7 P2 O1 101.8(3) . .
O5 P2 O13 115.7(3) 3_666 .
O7 P2 O13 105.6(3) . .
O1 P2 O13 100.0(3) . .
O14 P3 O9 121.6(3) 2_656 4_666
O14 P3 O10 106.4(2) 2_656 3_766
O9 P3 O10 110.6(3) 4_666 3_766
O14 P3 O13 109.8(3) 2_656 .
O9 P3 O13 105.9(2) 4_666 .
O10 P3 O13 100.6(2) 3_766 .
O4 P4 O3 122.2(3) 3_656 .
O4 P4 O2 106.9(2) 3_656 .
O3 P4 O2 109.5(2) . .
O4 P4 O1 106.7(2) 3_656 .
O3 P4 O1 109.9(2) . .
O2 P4 O1 99.1(3) . .
O11 P5 O12 123.3(3) 4_566 2_656
O11 P5 O7 105.9(3) 4_566 .
O12 P5 O7 109.8(3) 2_656 .
O11 P5 O8 109.4(3) 4_566 .
O12 P5 O8 105.5(3) 2_656 .
O7 P5 O8 100.7(3) . .
P2 O1 P4 131.6(3) . .
P1 O2 P4 133.2(3) . .
P4 O3 Nd1 129.2(2) . .
P4 O4 Nd1 174.6(3) 3_656 .
P2 O5 Nd1 159.5(3) 3_666 .
P1 O6 Nd1 164.4(3) 3_666 .
P2 O7 P5 135.0(3) . .
P1 O8 P5 133.8(3) 3_666 .
P3 O9 Nd1 149.7(3) 4_465 .
P1 O10 P3 141.3(3) . 3_766
P5 O11 Nd1 146.8(3) 4_565 .
P5 O12 Nd1 148.0(3) 2_646 .
P2 O13 P3 140.2(3) . .
P3 O14 Nd1 147.7(3) 2_646 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O11 2.398(4) .
Nd1 O14 2.402(4) .
Nd1 O12 2.405(4) .
Nd1 O9 2.422(4) .
Nd1 O5 2.474(4) .
Nd1 O4 2.478(6) .
Nd1 O6 2.498(4) .
Nd1 O3 2.503(4) .
P1 O6 1.456(5) 3_666
P1 O2 1.549(4) .
P1 O10 1.556(4) .
P1 O8 1.560(4) 3_666
P2 O5 1.462(5) 3_666
P2 O7 1.555(5) .
P2 O1 1.556(4) .
P2 O13 1.565(4) .
P3 O14 1.465(4) 2_656
P3 O9 1.469(4) 4_666
P3 O10 1.606(4) 3_766
P3 O13 1.612(4) .
P4 O4 1.464(5) 3_656
P4 O3 1.484(4) .
P4 O2 1.618(5) .
P4 O1 1.623(5) .
P5 O11 1.469(4) 4_566
P5 O12 1.471(4) 2_656
P5 O7 1.599(5) .
P5 O8 1.610(4) .
O4 P4 1.464(5) 3_656
O5 P2 1.462(5) 3_666
O6 P1 1.456(5) 3_666
O8 P1 1.560(4) 3_666
O9 P3 1.469(4) 4_465
O10 P3 1.606(4) 3_766
O11 P5 1.469(4) 4_565
O12 P5 1.471(4) 2_646
O14 P3 1.465(4) 2_646

_cod_database_fobs_code 1560963
