#------------------------------------------------------------------------------
#$Date: 2021-03-09 10:55:01 +0200 (Tue, 09 Mar 2021) $
#$Revision: 262920 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560964.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_1560964
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                 90.337(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7595(13)
_cell_length_b                   8.9946(15)
_cell_length_c                   13.023(2)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    360(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1026.0(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      360(2)
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.836
_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  0.1231
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       5
_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       -12
_diffrn_reflns_number            3956
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.928
_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    3.386
_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         3.435
_refine_diff_density_min         -2.388
_refine_diff_density_rms         0.465
_refine_ls_extinction_coef       0.0069(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0642
_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)+(0.1316P)²+0.7611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                2044
_reflns_number_total             2126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nd_013_360_h1.cif
_cod_data_source_block           nd_013_360_h1
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560964
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 0.77703(4) 0.18992(3) 0.49903(2) 0.0105(3) Uani 1 1 d . . .
P1 P 0.7423(2) -0.45184(18) 0.33581(11) 0.0107(4) Uani 1 1 d . . .
P2 P 0.7296(2) -0.44917(17) 0.66390(12) 0.0111(4) Uani 1 1 d . . .
P3 P 0.4953(2) -0.49812(17) 0.82551(12) 0.0111(4) Uani 1 1 d . . .
P4 P 0.8133(2) -0.24625(18) 0.50014(11) 0.0114(4) Uani 1 1 d . . .
P5 P 1.0059(2) -0.50413(18) 0.20491(13) 0.0124(4) Uani 1 1 d . . .
O1 O 0.7209(8) -0.3100(5) 0.4020(5) 0.0162(12) Uani 1 1 d . . .
O2 O 0.7073(8) -0.3136(5) 0.5902(5) 0.0188(13) Uani 1 1 d . . .
O3 O 0.7882(7) -0.0854(7) 0.5001(3) 0.0223(13) Uani 1 1 d . . .
O4 O 1.0316(6) 0.3132(4) 0.4958(4) 0.0161(11) Uani 1 1 d . . .
O5 O 0.7233(7) 0.4079(6) 0.3896(4) 0.0228(11) Uani 1 1 d . . .
O6 O 0.9021(6) -0.4238(6) 0.2896(4) 0.0220(12) Uani 1 1 d . . .
O7 O 0.5973(6) -0.4174(6) 0.7396(4) 0.0201(11) Uani 1 1 d . . .
O8 O 0.7285(7) 0.4055(6) 0.6145(4) 0.0220(11) Uani 1 1 d . . .
O9 O 0.6275(6) -0.4192(5) 0.2473(4) 0.0186(10) Uani 1 1 d . . .
O10 O 0.5825(6) 0.1159(5) 0.3774(4) 0.0191(10) Uani 1 1 d . . .
O11 O 0.9151(6) 0.1173(6) 0.6523(4) 0.0220(11) Uani 1 1 d . . .
O12 O 0.9125(6) 0.1161(5) 0.3490(3) 0.0205(11) Uani 1 1 d . . .
O13 O 0.5797(6) 0.1204(5) 0.6177(4) 0.0174(10) Uani 1 1 d . . .
O14 O 0.8766(7) -0.4066(6) 0.7239(4) 0.0222(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
O12 Nd1 O13 144.64(18) . .
O12 Nd1 O10 74.84(18) . .
O13 Nd1 O10 80.96(17) . .
O12 Nd1 O11 110.62(18) . .
O13 Nd1 O11 75.95(18) . .
O10 Nd1 O11 144.61(19) . .
O12 Nd1 O5 80.94(18) . .
O13 Nd1 O5 116.21(18) . .
O10 Nd1 O5 73.06(19) . .
O11 Nd1 O5 141.65(19) . .
O12 Nd1 O3 72.94(16) . .
O13 Nd1 O3 76.43(16) . .
O10 Nd1 O3 75.87(17) . .
O11 Nd1 O3 72.89(17) . .
O5 Nd1 O3 143.58(17) . .
O12 Nd1 O4 70.16(17) . .
O13 Nd1 O4 140.57(16) . .
O10 Nd1 O4 137.76(17) . .
O11 Nd1 O4 71.99(17) . .
O5 Nd1 O4 78.71(18) . .
O3 Nd1 O4 114.18(17) . .
O12 Nd1 O8 142.95(18) . .
O13 Nd1 O8 71.89(17) . .
O10 Nd1 O8 119.23(18) . .
O11 Nd1 O8 78.36(18) . .
O5 Nd1 O8 72.4(2) . .
O3 Nd1 O8 141.35(16) . .
O4 Nd1 O8 79.61(17) . .
O5 P1 O6 115.8(3) 1_545 .
O5 P1 O1 115.5(3) 1_545 .
O6 P1 O1 101.2(3) . .
O5 P1 O9 116.5(3) 1_545 .
O6 P1 O9 105.3(3) . .
O1 P1 O9 100.2(3) . .
O8 P2 O14 116.6(3) 1_545 .
O8 P2 O7 116.3(3) 1_545 .
O14 P2 O7 104.8(3) . .
O8 P2 O2 115.4(3) 1_545 .
O14 P2 O2 102.5(3) . .
O7 P2 O2 98.9(3) . .
O13 P3 O10 122.0(3) 2_646 4_556
O13 P3 O7 106.1(3) 2_646 .
O10 P3 O7 110.9(3) 4_556 .
O13 P3 O9 109.6(3) 2_646 3_646
O10 P3 O9 106.3(3) 4_556 3_646
O7 P3 O9 99.8(3) . 3_646
O3 P4 O4 122.5(3) . 3_756
O3 P4 O1 106.0(3) . .
O4 P4 O1 109.8(3) 3_756 .
O3 P4 O2 106.5(3) . .
O4 P4 O2 110.5(3) 3_756 .
O1 P4 O2 98.8(4) . .
O11 P5 O12 123.5(3) 4 2_745
O11 P5 O14 105.6(3) 4 3_746
O12 P5 O14 109.4(3) 2_745 3_746
O11 P5 O6 109.1(3) 4 .
O12 P5 O6 105.9(3) 2_745 .
O14 P5 O6 101.1(3) 3_746 .
P1 O1 P4 132.1(4) . .
P2 O2 P4 131.8(4) . .
P4 O3 Nd1 173.6(4) . .
P4 O4 Nd1 129.6(2) 3_756 .
P1 O5 Nd1 161.1(4) 1_565 .
P1 O6 P5 135.3(3) . .
P2 O7 P3 141.1(4) . .
P2 O8 Nd1 164.6(4) 1_565 .
P1 O9 P3 140.9(3) . 3_646
P3 O10 Nd1 149.8(3) 4 .
P5 O11 Nd1 147.6(3) 4_556 .
P5 O12 Nd1 146.9(3) 2_755 .
P3 O13 Nd1 147.5(3) 2_656 .
P2 O14 P5 134.3(3) . 3_746
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O12 2.386(4) .
Nd1 O13 2.408(5) .
Nd1 O10 2.414(5) .
Nd1 O11 2.418(5) .
Nd1 O5 2.467(5) .
Nd1 O3 2.478(6) .
Nd1 O4 2.491(5) .
Nd1 O8 2.492(5) .
P1 O5 1.453(5) 1_545
P1 O6 1.547(5) .
P1 O1 1.552(5) .
P1 O9 1.553(5) .
P2 O8 1.457(5) 1_545
P2 O14 1.551(6) .
P2 O7 1.552(5) .
P2 O2 1.563(5) .
P3 O13 1.457(4) 2_646
P3 O10 1.468(5) 4_556
P3 O7 1.609(5) .
P3 O9 1.612(5) 3_646
P4 O3 1.463(6) .
P4 O4 1.487(5) 3_756
P4 O1 1.614(7) .
P4 O2 1.618(6) .
P5 O11 1.460(5) 4
P5 O12 1.476(5) 2_745
P5 O14 1.598(6) 3_746
P5 O6 1.605(5) .
O4 P4 1.487(5) 3_756
O5 P1 1.453(5) 1_565
O8 P2 1.457(5) 1_565
O9 P3 1.612(5) 3_646
O10 P3 1.468(5) 4
O11 P5 1.460(5) 4_556
O12 P5 1.476(5) 2_755
O13 P3 1.457(4) 2_656
O14 P5 1.598(6) 3_746

_cod_database_fobs_code 1560964
