#------------------------------------------------------------------------------
#$Date: 2021-03-08 12:43:15 +0200 (Mon, 08 Mar 2021) $
#$Revision: 262884 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560941.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_1560941
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                 90.644(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7529(10)
_cell_length_b                   8.9730(10)
_cell_length_c                   13.0159(16)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1022.2(2)
_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      210(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4744
_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    5.950
_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    3.399
_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         2.895
_refine_diff_density_min         -1.939
_refine_diff_density_rms         0.395
_refine_ls_extinction_coef       0.0031(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   1.063
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0541
_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)+(0.1074P)²+6.6741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                2260
_reflns_number_total             2321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nd_013_210_b1.cif
_cod_data_source_block           nd_013_210_b1
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560941
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 0.72276(4) 0.19055(3) 0.50143(3) 0.0083(2) Uani 1 1 d . . .
P1 P 0.75407(19) -0.45197(18) 0.66475(12) 0.0081(4) Uani 1 1 d . . .
P2 P 0.7754(2) -0.44796(18) 0.33662(13) 0.0086(3) Uani 1 1 d . . .
P3 P 0.99295(19) -0.50249(17) 0.82523(13) 0.0084(3) Uani 1 1 d . . .
P4 P 0.6862(2) -0.24656(17) 0.49978(12) 0.0082(3) Uani 1 1 d . . .
P5 P 0.5093(2) -0.00633(19) 0.70487(13) 0.0092(3) Uani 1 1 d . . .
O1 O 0.7960(7) -0.3151(5) 0.4125(4) 0.0132(11) Uani 1 1 d . . .
O2 O 0.7780(7) -0.3087(5) 0.6001(4) 0.0114(10) Uani 1 1 d . . .
O3 O 0.7099(6) -0.0843(6) 0.4986(4) 0.0160(11) Uani 1 1 d . . .
O4 O 0.4676(6) 0.3138(5) 0.5067(4) 0.0135(10) Uani 1 1 d . . .
O5 O 0.5871(6) 0.1151(5) 0.6519(4) 0.0141(9) Uani 1 1 d . . .
O6 O 0.7693(6) 0.4043(6) 0.3840(4) 0.0148(10) Uani 1 1 d . . .
O7 O 0.8626(6) -0.4188(5) 0.7574(4) 0.0123(9) Uani 1 1 d . . .
O8 O 0.5904(6) -0.4307(6) 0.7063(4) 0.0171(10) Uani 1 1 d . . .
O9 O 0.9113(6) -0.4178(5) 0.2642(4) 0.0136(9) Uani 1 1 d . . .
O10 O 0.9164(6) 0.1158(5) 0.6249(4) 0.0144(10) Uani 1 1 d . . .
O11 O 0.7799(6) 0.4083(6) 0.6105(4) 0.0156(10) Uani 1 1 d . . .
O12 O 0.5838(6) 0.1179(6) 0.3494(4) 0.0179(10) Uani 1 1 d . . .
O13 O 0.6309(6) -0.4002(5) 0.2734(4) 0.0127(9) Uani 1 1 d . . .
O14 O 0.9215(6) 0.1228(5) 0.3856(4) 0.0136(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
O14 Nd1 O5 144.35(17) . .
O14 Nd1 O12 77.12(18) . .
O5 Nd1 O12 110.20(18) . .
O14 Nd1 O10 80.75(17) . .
O5 Nd1 O10 74.27(17) . .
O12 Nd1 O10 144.84(19) . .
O14 Nd1 O11 114.86(18) . .
O5 Nd1 O11 81.50(18) . .
O12 Nd1 O11 142.00(18) . .
O10 Nd1 O11 72.57(17) . .
O14 Nd1 O3 76.72(17) . .
O5 Nd1 O3 73.00(16) . .
O12 Nd1 O3 72.18(17) . .
O10 Nd1 O3 76.38(17) . .
O11 Nd1 O3 144.08(16) . .
O14 Nd1 O6 71.56(17) . .
O5 Nd1 O6 143.57(17) . .
O12 Nd1 O6 77.76(17) . .
O10 Nd1 O6 120.23(17) . .
O11 Nd1 O6 73.10(19) . .
O3 Nd1 O6 140.20(16) . .
O14 Nd1 O4 141.96(16) . .
O5 Nd1 O4 69.56(17) . .
O12 Nd1 O4 72.40(18) . .
O10 Nd1 O4 136.55(17) . .
O11 Nd1 O4 78.94(17) . .
O3 Nd1 O4 113.75(17) . .
O6 Nd1 O4 80.10(17) . .
O11 P1 O8 115.1(3) 1_545 .
O11 P1 O2 115.3(3) 1_545 .
O8 P1 O2 102.6(3) . .
O11 P1 O7 116.3(3) 1_545 .
O8 P1 O7 105.3(3) . .
O2 P1 O7 100.2(3) . .
O6 P2 O9 116.5(3) 1_545 .
O6 P2 O1 115.5(3) 1_545 .
O9 P2 O1 99.7(3) . .
O6 P2 O13 116.0(3) 1_545 .
O9 P2 O13 104.7(3) . .
O1 P2 O13 102.2(3) . .
O10 P3 O14 121.4(3) 2_746 4_556
O10 P3 O9 110.9(3) 2_746 3_746
O14 P3 O9 106.6(3) 4_556 3_746
O10 P3 O7 106.2(3) 2_746 .
O14 P3 O7 109.2(3) 4_556 .
O9 P3 O7 100.5(3) 3_746 .
O3 P4 O4 122.2(3) . 3_656
O3 P4 O1 106.5(3) . .
O4 P4 O1 110.6(3) 3_656 .
O3 P4 O2 106.3(3) . .
O4 P4 O2 110.4(3) 3_656 .
O1 P4 O2 98.1(3) . .
O5 P5 O12 122.7(3) . 3_656
O5 P5 O8 106.5(3) . 2_656
O12 P5 O8 109.3(3) 3_656 2_656
O5 P5 O13 109.9(3) . 4_556
O12 P5 O13 105.7(3) 3_656 4_556
O8 P5 O13 100.5(3) 2_656 4_556
P2 O1 P4 132.2(4) . .
P1 O2 P4 130.7(4) . .
P4 O3 Nd1 174.3(3) . .
P4 O4 Nd1 129.3(3) 3_656 .
P5 O5 Nd1 146.4(3) . .
P2 O6 Nd1 164.6(3) 1_565 .
P1 O7 P3 138.9(3) . .
P1 O8 P5 135.4(3) . 2_646
P2 O9 P3 140.5(3) . 3_746
P3 O10 Nd1 149.7(3) 2_756 .
P1 O11 Nd1 158.4(3) 1_565 .
P5 O12 Nd1 148.8(3) 3_656 .
P2 O13 P5 132.3(3) . 4
P3 O14 Nd1 146.6(3) 4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O14 2.394(5) .
Nd1 O5 2.400(5) .
Nd1 O12 2.401(5) .
Nd1 O10 2.417(5) .
Nd1 O11 2.463(5) .
Nd1 O3 2.469(6) .
Nd1 O6 2.489(5) .
Nd1 O4 2.494(5) .
P1 O11 1.458(5) 1_545
P1 O8 1.549(6) .
P1 O2 1.552(5) .
P1 O7 1.556(5) .
P2 O6 1.464(5) 1_545
P2 O9 1.550(5) .
P2 O1 1.557(5) .
P2 O13 1.561(5) .
P3 O10 1.472(5) 2_746
P3 O14 1.478(5) 4_556
P3 O9 1.609(5) 3_746
P3 O7 1.619(5) .
P4 O3 1.471(5) .
P4 O4 1.477(5) 3_656
P4 O1 1.617(6) .
P4 O2 1.624(6) .
P5 O5 1.461(5) .
P5 O12 1.467(5) 3_656
P5 O8 1.607(6) 2_656
P5 O13 1.615(5) 4_556
O4 P4 1.477(5) 3_656
O6 P2 1.464(5) 1_565
O8 P5 1.607(6) 2_646
O9 P3 1.609(5) 3_746
O10 P3 1.472(5) 2_756
O11 P1 1.458(5) 1_565
O12 P5 1.467(5) 3_656
O13 P5 1.615(5) 4
O14 P3 1.478(5) 4

_cod_database_fobs_code 1560941
