#------------------------------------------------------------------------------
#$Date: 2021-03-09 11:04:11 +0200 (Tue, 09 Mar 2021) $
#$Revision: 262926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560970.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_1560970
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                 90.075(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.786(2)
_cell_length_b                   8.9959(16)
_cell_length_c                   13.044(4)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1031.0(4)
_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      400(2)
_diffrn_measured_fraction_theta_full 0.802
_diffrn_measured_fraction_theta_max 0.802
_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  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3328
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_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    5.899
_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    3.370
_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         2.397
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       0.0033(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0457
_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)+(0.0901P)²+5.3958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                1990
_reflns_number_total             2043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nd_013_400_k1.cif
_cod_data_source_block           nd_013_400_k1
_cod_original_cell_volume        1031.0(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560970
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 0.22309(4) 0.18982(3) 0.50061(3) 0.0116(2) Uani 1 1 d . . .
P1 P 0.2597(2) 0.54869(17) 0.66438(13) 0.0119(4) Uani 1 1 d . . .
P2 P 0.2681(2) 0.55051(17) 0.33604(13) 0.0122(4) Uani 1 1 d . . .
P3 P 0.5027(2) 0.50170(19) 0.17496(13) 0.0120(3) Uani 1 1 d . . .
P4 P 0.1864(2) 0.75351(16) 0.49978(13) 0.0134(3) Uani 1 1 d . . .
P5 P -0.0038(2) 0.4972(2) 0.79566(12) 0.0129(3) Uani 1 1 d . . .
O1 O 0.2894(7) 0.6854(5) 0.4091(5) 0.0193(12) Uani 1 1 d . . .
O2 O 0.2826(8) 0.6891(5) 0.5966(4) 0.0178(12) Uani 1 1 d . . .
O3 O 0.2728(8) 0.4061(6) 0.3861(4) 0.0275(13) Uani 1 1 d . . .
O4 O -0.0327(7) 0.3130(5) 0.5025(4) 0.0181(10) Uani 1 1 d . . .
O5 O 0.3977(8) 0.5830(5) 0.2577(4) 0.0230(12) Uani 1 1 d . . .
O6 O 0.2765(8) 0.4067(6) 0.6118(5) 0.0295(14) Uani 1 1 d . . .
O7 O 0.1010(7) 0.5798(6) 0.7129(5) 0.0253(12) Uani 1 1 d . . .
O8 O 0.0861(6) 0.1168(6) 0.3486(4) 0.0229(12) Uani 1 1 d . . .
O9 O 0.4176(6) 0.1165(6) 0.6217(4) 0.0214(11) Uani 1 1 d . . .
O10 O 0.0869(7) 0.1159(6) 0.6504(4) 0.0230(12) Uani 1 1 d . . .
O11 O 0.3784(7) 0.5828(6) 0.7500(4) 0.0218(11) Uani 1 1 d . . .
O12 O 0.2103(7) -0.0849(6) 0.4989(4) 0.0244(12) Uani 1 1 d . . .
O13 O 0.1190(7) 0.5909(6) 0.2775(5) 0.0236(12) Uani 1 1 d . . .
O14 O 0.4189(7) 0.1201(6) 0.3814(4) 0.0216(11) 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
O10 Nd1 O14 144.8(2) . .
O10 Nd1 O8 110.30(19) . .
O14 Nd1 O8 75.73(19) . .
O10 Nd1 O9 75.2(2) . .
O14 Nd1 O9 81.13(19) . .
O8 Nd1 O9 144.62(19) . .
O10 Nd1 O12 72.90(18) . .
O14 Nd1 O12 76.49(18) . .
O8 Nd1 O12 72.40(18) . .
O9 Nd1 O12 76.43(18) . .
O10 Nd1 O6 80.5(2) . .
O14 Nd1 O6 116.7(2) . .
O8 Nd1 O6 142.3(2) . .
O9 Nd1 O6 72.5(2) . .
O12 Nd1 O6 143.23(18) . .
O10 Nd1 O3 142.8(2) . .
O14 Nd1 O3 71.9(2) . .
O8 Nd1 O3 78.9(2) . .
O9 Nd1 O3 118.7(2) . .
O12 Nd1 O3 141.53(19) . .
O6 Nd1 O3 72.7(2) . .
O10 Nd1 O4 70.40(19) . .
O14 Nd1 O4 139.84(18) . .
O8 Nd1 O4 71.43(18) . .
O9 Nd1 O4 138.37(19) . .
O12 Nd1 O4 113.63(18) . .
O6 Nd1 O4 79.3(2) . .
O3 Nd1 O4 79.6(2) . .
O6 P1 O2 115.5(4) . .
O6 P1 O11 116.3(3) . .
O2 P1 O11 99.2(3) . .
O6 P1 O7 116.1(4) . .
O2 P1 O7 101.6(3) . .
O11 P1 O7 105.8(3) . .
O3 P2 O1 114.7(3) . .
O3 P2 O13 116.9(4) . .
O1 P2 O13 102.7(3) . .
O3 P2 O5 116.2(4) . .
O1 P2 O5 99.7(3) . .
O13 P2 O5 104.5(3) . .
O14 P3 O9 121.8(3) 2_655 4_565
O14 P3 O5 106.2(3) 2_655 .
O9 P3 O5 110.8(3) 4_565 .
O14 P3 O11 109.9(3) 2_655 3_666
O9 P3 O11 105.8(3) 4_565 3_666
O5 P3 O11 100.3(3) . 3_666
O12 P4 O4 122.1(3) 1_565 3_566
O12 P4 O1 106.9(3) 1_565 .
O4 P4 O1 110.2(3) 3_566 .
O12 P4 O2 106.5(3) 1_565 .
O4 P4 O2 110.2(3) 3_566 .
O1 P4 O2 98.2(3) . .
O8 P5 O10 123.3(3) 4_566 2_556
O8 P5 O13 105.9(3) 4_566 3_566
O10 P5 O13 109.3(3) 2_556 3_566
O8 P5 O7 109.4(3) 4_566 .
O10 P5 O7 105.7(3) 2_556 .
O13 P5 O7 101.0(3) 3_566 .
P2 O1 P4 132.8(4) . .
P1 O2 P4 131.6(4) . .
P2 O3 Nd1 164.1(4) . .
P4 O4 Nd1 129.8(2) 3_566 .
P2 O5 P3 141.3(4) . .
P1 O6 Nd1 161.3(4) . .
P1 O7 P5 134.9(4) . .
P5 O8 Nd1 147.8(3) 4_565 .
P3 O9 Nd1 149.6(3) 4_566 .
P5 O10 Nd1 147.4(3) 2_546 .
P1 O11 P3 140.5(4) . 3_666
P4 O12 Nd1 174.3(4) 1_545 .
P2 O13 P5 135.0(4) . 3_566
P3 O14 Nd1 148.3(4) 2_645 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O10 2.387(6) .
Nd1 O14 2.404(6) .
Nd1 O8 2.409(5) .
Nd1 O9 2.418(5) .
Nd1 O12 2.474(5) .
Nd1 O6 2.475(5) .
Nd1 O3 2.492(5) .
Nd1 O4 2.506(5) .
P1 O6 1.458(5) .
P1 O2 1.555(5) .
P1 O11 1.557(5) .
P1 O7 1.558(6) .
P2 O3 1.455(5) .
P2 O1 1.555(5) .
P2 O13 1.558(5) .
P2 O5 1.559(6) .
P3 O14 1.467(5) 2_655
P3 O9 1.473(5) 4_565
P3 O5 1.598(6) .
P3 O11 1.621(5) 3_666
P4 O12 1.469(5) 1_565
P4 O4 1.477(6) 3_566
P4 O1 1.611(6) .
P4 O2 1.626(6) .
P5 O8 1.467(5) 4_566
P5 O10 1.472(5) 2_556
P5 O13 1.600(5) 3_566
P5 O7 1.602(6) .
O4 P4 1.477(6) 3_566
O8 P5 1.467(5) 4_565
O9 P3 1.473(5) 4_566
O10 P5 1.472(5) 2_546
O11 P3 1.621(5) 3_666
O12 P4 1.469(5) 1_545
O13 P5 1.600(5) 3_566
O14 P3 1.467(5) 2_645

_cod_database_fobs_code 1560970
