#------------------------------------------------------------------------------
#$Date: 2021-03-08 12:45:07 +0200 (Mon, 08 Mar 2021) $
#$Revision: 262885 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560942.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_1560942
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                 90.589(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.759(4)
_cell_length_b                   8.988(4)
_cell_length_c                   13.026(6)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1025.4(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      220(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4197
_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    5.931
_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    3.388
_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         2.572
_refine_diff_density_min         -3.071
_refine_diff_density_rms         0.367
_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   1.054
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0500
_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)+(0.0994P)²+6.5983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                2256
_reflns_number_total             2309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nd_013_220a.cif
_cod_data_source_block           nd_013_220a
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560942
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 0.72273(3) 0.19051(3) 0.50138(2) 0.00827(19) Uani 1 1 d . . .
P1 P 0.75430(18) 0.54775(18) 0.66475(12) 0.0085(3) Uani 1 1 d . . .
P2 P 0.7751(2) 0.55211(17) 0.33656(12) 0.0086(3) Uani 1 1 d . . .
P3 P 1.00730(18) 0.50253(17) 0.17455(12) 0.0089(3) Uani 1 1 d . . .
P4 P 0.68667(19) 0.75370(17) 0.49982(12) 0.0089(3) Uani 1 1 d . . .
P5 P 0.49068(19) 0.49359(18) 0.79474(12) 0.0094(3) Uani 1 1 d . . .
O1 O 0.7949(6) 0.6854(5) 0.4118(4) 0.0107(10) Uani 1 1 d . . .
O2 O 0.7767(6) 0.6919(4) 0.5999(4) 0.0108(10) Uani 1 1 d . . .
O3 O 0.7698(6) 0.4053(6) 0.3837(4) 0.0153(9) Uani 1 1 d . . .
O4 O 0.7098(6) -0.0836(6) 0.4989(4) 0.0173(11) Uani 1 1 d . . .
O5 O 0.7805(6) 0.4089(6) 0.6096(4) 0.0153(9) Uani 1 1 d . . .
O6 O 0.4671(6) 0.3141(5) 0.5070(3) 0.0106(9) Uani 1 1 d . . .
O7 O 0.5902(5) 0.5696(5) 0.7063(4) 0.0135(9) Uani 1 1 d . . .
O8 O 0.9110(6) 0.5813(5) 0.2636(4) 0.0129(9) Uani 1 1 d . . .
O9 O 0.8649(6) 0.5804(5) 0.7571(4) 0.0138(9) Uani 1 1 d . . .
O10 O 0.5829(6) 0.1195(5) 0.3491(4) 0.0146(9) Uani 1 1 d . . .
O11 O 0.5863(6) 0.1153(5) 0.6521(4) 0.0162(9) Uani 1 1 d . . .
O12 O 0.6294(5) 0.5986(5) 0.2736(3) 0.0117(9) Uani 1 1 d . . .
O13 O 0.9167(6) 0.1151(5) 0.6248(4) 0.0142(9) Uani 1 1 d . . .
O14 O 0.9216(5) 0.1231(5) 0.3856(4) 0.0150(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 O11 144.48(17) . .
O14 Nd1 O10 77.35(17) . .
O11 Nd1 O10 110.21(17) . .
O14 Nd1 O13 80.65(17) . .
O11 Nd1 O13 74.38(17) . .
O10 Nd1 O13 145.08(17) . .
O14 Nd1 O4 76.86(16) . .
O11 Nd1 O4 72.97(16) . .
O10 Nd1 O4 72.62(16) . .
O13 Nd1 O4 76.20(16) . .
O14 Nd1 O5 114.54(17) . .
O11 Nd1 O5 81.81(17) . .
O10 Nd1 O5 141.44(17) . .
O13 Nd1 O5 72.83(17) . .
O4 Nd1 O5 144.26(16) . .
O14 Nd1 O3 71.56(17) . .
O11 Nd1 O3 143.43(17) . .
O10 Nd1 O3 77.61(16) . .
O13 Nd1 O3 120.21(17) . .
O4 Nd1 O3 140.40(16) . .
O5 Nd1 O3 72.66(19) . .
O14 Nd1 O6 142.03(16) . .
O11 Nd1 O6 69.42(16) . .
O10 Nd1 O6 72.18(16) . .
O13 Nd1 O6 136.58(16) . .
O4 Nd1 O6 113.77(16) . .
O5 Nd1 O6 78.94(16) . .
O3 Nd1 O6 80.13(16) . .
O5 P1 O7 115.5(3) . .
O5 P1 O2 115.0(3) . .
O7 P1 O2 101.8(3) . .
O5 P1 O9 116.1(3) . .
O7 P1 O9 106.1(3) . .
O2 P1 O9 100.4(3) . .
O3 P2 O8 116.0(3) . .
O3 P2 O1 115.8(3) . .
O8 P2 O1 100.1(3) . .
O3 P2 O12 115.7(3) . .
O8 P2 O12 105.1(3) . .
O1 P2 O12 102.1(3) . .
O13 P3 O14 121.5(3) 4_565 2_755
O13 P3 O8 110.5(3) 4_565 .
O14 P3 O8 106.7(3) 2_755 .
O13 P3 O9 106.3(3) 4_565 3_766
O14 P3 O9 109.8(3) 2_755 3_766
O8 P3 O9 99.9(3) . 3_766
O4 P4 O6 122.2(3) 1_565 3_666
O4 P4 O2 106.3(3) 1_565 .
O6 P4 O2 110.1(3) 3_666 .
O4 P4 O1 106.8(3) 1_565 .
O6 P4 O1 109.9(3) 3_666 .
O2 P4 O1 99.0(3) . .
O11 P5 O10 122.8(3) 2_656 4_566
O11 P5 O12 110.3(3) 2_656 3_666
O10 P5 O12 105.3(3) 4_566 3_666
O11 P5 O7 106.1(3) 2_656 .
O10 P5 O7 109.8(3) 4_566 .
O12 P5 O7 100.3(3) 3_666 .
P2 O1 P4 132.6(3) . .
P1 O2 P4 131.3(3) . .
P2 O3 Nd1 164.5(3) . .
P4 O4 Nd1 174.6(3) 1_545 .
P1 O5 Nd1 158.4(3) . .
P4 O6 Nd1 129.0(2) 3_666 .
P1 O7 P5 135.0(3) . .
P2 O8 P3 141.2(3) . .
P1 O9 P3 139.6(3) . 3_766
P5 O10 Nd1 148.2(3) 4_565 .
P5 O11 Nd1 146.2(3) 2_646 .
P2 O12 P5 132.8(3) . 3_666
P3 O13 Nd1 149.9(3) 4_566 .
P3 O14 Nd1 146.4(3) 2_745 .
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 O11 2.406(5) .
Nd1 O10 2.406(5) .
Nd1 O13 2.424(5) .
Nd1 O4 2.466(6) .
Nd1 O5 2.466(5) .
Nd1 O3 2.501(5) .
Nd1 O6 2.502(5) .
P1 O5 1.459(5) .
P1 O7 1.554(5) .
P1 O2 1.560(5) .
P1 O9 1.564(5) .
P2 O3 1.457(5) .
P2 O8 1.553(5) .
P2 O1 1.556(5) .
P2 O12 1.566(5) .
P3 O13 1.469(5) 4_565
P3 O14 1.479(5) 2_755
P3 O8 1.606(5) .
P3 O9 1.607(5) 3_766
P4 O4 1.477(6) 1_565
P4 O6 1.480(5) 3_666
P4 O2 1.615(5) .
P4 O1 1.616(5) .
P5 O11 1.463(5) 2_656
P5 O10 1.475(5) 4_566
P5 O12 1.603(5) 3_666
P5 O7 1.605(5) .
O4 P4 1.477(6) 1_545
O6 P4 1.480(5) 3_666
O9 P3 1.607(5) 3_766
O10 P5 1.475(5) 4_565
O11 P5 1.463(5) 2_646
O12 P5 1.603(5) 3_666
O13 P3 1.469(5) 4_566
O14 P3 1.479(5) 2_745

_cod_database_fobs_code 1560942
