#------------------------------------------------------------------------------
#$Date: 2021-03-08 12:37:28 +0200 (Mon, 08 Mar 2021) $
#$Revision: 262881 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560938.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_1560938
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                 90.609(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.755(4)
_cell_length_b                   8.985(4)
_cell_length_c                   13.024(6)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1024.5(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      180(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_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  0.1084
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3553
_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    5.937
_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    3.391
_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         2.421
_refine_diff_density_min         -2.578
_refine_diff_density_rms         0.465
_refine_ls_extinction_coef       0.0034(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0666
_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)+(0.1398P)²+5.1369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.1883
_reflns_number_gt                2207
_reflns_number_total             2255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nd_013_180_a1.cif
_cod_data_source_block           nd_013_180_a1
_cod_original_cell_volume        1024.5(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560938
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 0.72269(4) 0.19058(4) 0.50156(3) 0.0075(3) Uani 1 1 d . . .
P1 P 0.7533(2) 0.5481(2) 0.66464(14) 0.0079(4) Uani 1 1 d . . .
P2 P 0.7757(2) 0.5526(2) 0.33672(14) 0.0078(4) Uani 1 1 d . . .
P3 P 0.6870(2) 0.7541(2) 0.50002(14) 0.0079(4) Uani 1 1 d . . .
P4 P 1.0079(2) 0.5028(2) 0.17430(14) 0.0082(4) Uani 1 1 d . . .
P5 P 0.4907(2) 0.0071(2) 0.29484(14) 0.0084(4) Uani 1 1 d . . .
O1 O 0.7962(8) 0.6842(6) 0.4129(5) 0.0138(13) Uani 1 1 d . . .
O2 O 0.7080(8) -0.0829(8) 0.4981(4) 0.0172(13) Uani 1 1 d . . .
O3 O 0.4674(7) 0.3142(5) 0.5073(4) 0.0097(11) Uani 1 1 d . . .
O4 O 0.7774(8) 0.6920(5) 0.6009(5) 0.0101(12) Uani 1 1 d . . .
O5 O 0.7694(7) 0.4054(7) 0.3837(4) 0.0145(11) Uani 1 1 d . . .
O6 O 0.9116(7) 0.5822(6) 0.2647(4) 0.0107(10) Uani 1 1 d . . .
O7 O 0.5847(7) 0.1207(6) 0.3488(4) 0.0135(11) Uani 1 1 d . . .
O8 O 0.7817(7) 0.4085(7) 0.6091(4) 0.0141(11) Uani 1 1 d . . .
O9 O 0.5893(6) 0.5682(6) 0.7054(4) 0.0116(11) Uani 1 1 d . . .
O10 O 0.6320(7) 0.5997(6) 0.2737(4) 0.0117(10) Uani 1 1 d . . .
O11 O 0.5884(7) 0.1146(6) 0.6528(4) 0.0151(11) Uani 1 1 d . . .
O12 O 0.9167(7) 0.1159(6) 0.6251(4) 0.0142(11) Uani 1 1 d . . .
O13 O 0.9220(7) 0.1237(6) 0.3855(4) 0.0125(11) Uani 1 1 d . . .
O14 O 0.8618(7) 0.5801(6) 0.7571(4) 0.0127(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
O13 Nd1 O7 77.0(2) . .
O13 Nd1 O11 144.2(2) . .
O7 Nd1 O11 111.0(2) . .
O13 Nd1 O12 80.8(2) . .
O7 Nd1 O12 145.2(2) . .
O11 Nd1 O12 73.9(2) . .
O13 Nd1 O8 114.1(2) . .
O7 Nd1 O8 141.4(2) . .
O11 Nd1 O8 82.0(2) . .
O12 Nd1 O8 72.6(2) . .
O13 Nd1 O2 77.1(2) . .
O7 Nd1 O2 72.40(18) . .
O11 Nd1 O2 72.90(19) . .
O12 Nd1 O2 76.8(2) . .
O8 Nd1 O2 144.70(19) . .
O13 Nd1 O3 142.00(18) . .
O7 Nd1 O3 72.46(18) . .
O11 Nd1 O3 69.87(19) . .
O12 Nd1 O3 136.44(19) . .
O8 Nd1 O3 79.14(19) . .
O2 Nd1 O3 113.46(19) . .
O13 Nd1 O5 71.4(2) . .
O7 Nd1 O5 77.2(2) . .
O11 Nd1 O5 143.7(2) . .
O12 Nd1 O5 120.2(2) . .
O8 Nd1 O5 72.6(2) . .
O2 Nd1 O5 140.14(19) . .
O3 Nd1 O5 80.08(19) . .
O8 P1 O9 115.5(4) . .
O8 P1 O4 115.0(4) . .
O9 P1 O4 102.6(3) . .
O8 P1 O14 115.7(3) . .
O9 P1 O14 106.0(3) . .
O4 P1 O14 100.1(3) . .
O5 P2 O6 116.3(3) . .
O5 P2 O1 115.3(4) . .
O6 P2 O1 99.9(3) . .
O5 P2 O10 115.8(4) . .
O6 P2 O10 104.9(3) . .
O1 P2 O10 102.5(4) . .
O2 P3 O3 121.4(3) 1_565 3_666
O2 P3 O1 107.3(3) 1_565 .
O3 P3 O1 109.8(3) 3_666 .
O2 P3 O4 107.1(3) 1_565 .
O3 P3 O4 110.2(3) 3_666 .
O1 P3 O4 98.5(4) . .
O13 P4 O12 122.0(3) 2_755 4_565
O13 P4 O6 106.4(3) 2_755 .
O12 P4 O6 110.5(3) 4_565 .
O13 P4 O14 109.6(3) 2_755 3_766
O12 P4 O14 106.3(3) 4_565 3_766
O6 P4 O14 99.8(3) . 3_766
O11 P5 O7 123.7(3) 3_656 .
O11 P5 O9 106.4(3) 3_656 4_565
O7 P5 O9 109.4(3) . 4_565
O11 P5 O10 109.0(3) 3_656 2_645
O7 P5 O10 105.6(3) . 2_645
O9 P5 O10 100.1(3) 4_565 2_645
P2 O1 P3 132.7(5) . .
P3 O2 Nd1 175.3(4) 1_545 .
P3 O3 Nd1 128.9(3) 3_666 .
P1 O4 P3 130.6(4) . .
P2 O5 Nd1 164.6(4) . .
P2 O6 P4 140.8(4) . .
P5 O7 Nd1 147.6(3) . .
P1 O8 Nd1 157.5(4) . .
P1 O9 P5 135.1(4) . 4_566
P2 O10 P5 132.8(4) . 2_655
P5 O11 Nd1 146.1(3) 3_656 .
P4 O12 Nd1 149.5(4) 4_566 .
P4 O13 Nd1 145.9(3) 2_745 .
P1 O14 P4 139.7(4) . 3_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O13 2.397(6) .
Nd1 O7 2.400(6) .
Nd1 O11 2.404(6) .
Nd1 O12 2.422(6) .
Nd1 O8 2.459(6) .
Nd1 O2 2.461(7) .
Nd1 O3 2.498(6) .
Nd1 O5 2.503(6) .
P1 O8 1.471(6) .
P1 O9 1.546(6) .
P1 O4 1.552(6) .
P1 O14 1.553(6) .
P2 O5 1.458(6) .
P2 O6 1.545(6) .
P2 O1 1.553(6) .
P2 O10 1.554(6) .
P3 O2 1.476(7) 1_565
P3 O3 1.487(6) 3_666
P3 O1 1.619(7) .
P3 O4 1.626(7) .
P4 O13 1.474(6) 2_755
P4 O12 1.474(6) 4_565
P4 O6 1.621(6) .
P4 O14 1.622(6) 3_766
P5 O11 1.466(6) 3_656
P5 O7 1.484(6) .
P5 O9 1.607(6) 4_565
P5 O10 1.619(6) 2_645
O2 P3 1.476(7) 1_545
O3 P3 1.487(6) 3_666
O9 P5 1.607(6) 4_566
O10 P5 1.619(6) 2_655
O11 P5 1.466(6) 3_656
O12 P4 1.474(6) 4_566
O13 P4 1.474(6) 2_745
O14 P4 1.622(6) 3_766

_cod_database_fobs_code 1560938
