#------------------------------------------------------------------------------
#$Date: 2021-03-08 12:28:14 +0200 (Mon, 08 Mar 2021) $
#$Revision: 262876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560933.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_1560933
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                 90.677(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.750(3)
_cell_length_b                   8.981(3)
_cell_length_c                   13.016(5)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1022.8(6)
_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      130(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_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  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0674
_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            3898
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_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    5.947
_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    3.397
_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         2.809
_refine_diff_density_min         -2.331
_refine_diff_density_rms         0.350
_refine_ls_extinction_coef       0.0021(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0476
_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)+(0.0834P)²+5.8259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                2311
_reflns_number_total             2348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nd_013_130_a1.cif
_cod_data_source_block           nd_013_130_a1
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560933
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 0.72259(3) 0.19076(3) 0.50159(2) 0.00578(17) Uani 1 1 d . . .
P3 P 0.75277(17) -0.45205(16) 0.66497(11) 0.0060(3) Uani 1 1 d . . .
P4 P 0.77638(18) -0.44749(16) 0.33657(11) 0.0059(3) Uani 1 1 d . . .
P5 P 0.68673(18) -0.24625(16) 0.49976(11) 0.0062(3) Uani 1 1 d . . .
P6 P 1.00820(17) -0.49698(16) 0.17446(11) 0.0060(3) Uani 1 1 d . . .
P7 P 0.48999(18) -0.50752(17) 0.79489(11) 0.0066(3) Uani 1 1 d . . .
O2 O 0.7969(6) -0.3155(4) 0.4130(4) 0.0098(9) Uani 1 1 d . . .
O3 O 0.7097(5) -0.0829(6) 0.4983(3) 0.0113(9) Uani 1 1 d . . .
O4 O 0.7766(6) -0.3072(4) 0.6012(4) 0.0079(9) Uani 1 1 d . . .
O5 O 0.7689(5) 0.4055(5) 0.3839(3) 0.0112(8) Uani 1 1 d . . .
O6 O 0.7821(5) 0.4091(5) 0.6095(3) 0.0101(8) Uani 1 1 d . . .
O7 O 0.4670(5) 0.3148(4) 0.5071(3) 0.0092(8) Uani 1 1 d . . .
O8 O 0.9136(5) -0.4181(5) 0.2649(3) 0.0089(8) Uani 1 1 d . . .
O10 O 0.5884(5) -0.4320(5) 0.7052(3) 0.0090(8) Uani 1 1 d . . .
O11 O 0.5839(5) 0.1198(5) 0.3491(3) 0.0114(8) Uani 1 1 d . . .
O14 O 0.9166(5) 0.1160(5) 0.6253(3) 0.0095(8) Uani 1 1 d . . .
O15 O 0.5874(5) 0.1147(5) 0.6520(3) 0.0112(8) Uani 1 1 d . . .
O17 O 0.8611(5) -0.4201(5) 0.7587(3) 0.0079(8) Uani 1 1 d . . .
O19 O 0.9228(5) 0.1230(5) 0.3866(3) 0.0101(8) Uani 1 1 d . . .
O22 O 0.6322(5) -0.4003(5) 0.2729(3) 0.0086(8) 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
O19 Nd1 O15 143.97(15) . .
O19 Nd1 O11 77.41(15) . .
O15 Nd1 O11 110.49(15) . .
O19 Nd1 O14 80.39(15) . .
O15 Nd1 O14 74.14(15) . .
O11 Nd1 O14 145.09(16) . .
O19 Nd1 O3 76.64(14) . .
O15 Nd1 O3 72.96(15) . .
O11 Nd1 O3 72.40(14) . .
O14 Nd1 O3 76.48(14) . .
O19 Nd1 O6 114.04(15) . .
O15 Nd1 O6 82.18(15) . .
O11 Nd1 O6 141.63(15) . .
O14 Nd1 O6 72.53(15) . .
O3 Nd1 O6 144.50(14) . .
O19 Nd1 O5 71.82(15) . .
O15 Nd1 O5 143.64(15) . .
O11 Nd1 O5 77.41(15) . .
O14 Nd1 O5 120.29(15) . .
O3 Nd1 O5 140.15(14) . .
O6 Nd1 O5 72.59(16) . .
O19 Nd1 O7 142.36(15) . .
O15 Nd1 O7 69.73(15) . .
O11 Nd1 O7 72.46(15) . .
O14 Nd1 O7 136.45(15) . .
O3 Nd1 O7 113.87(14) . .
O6 Nd1 O7 79.16(15) . .
O5 Nd1 O7 79.95(15) . .
O6 P3 O10 115.8(3) 1_545 .
O6 P3 O4 115.0(3) 1_545 .
O10 P3 O4 102.4(3) . .
O6 P3 O17 115.6(3) 1_545 .
O10 P3 O17 105.8(2) . .
O4 P3 O17 100.3(2) . .
O5 P4 O8 116.5(3) 1_545 .
O5 P4 O2 115.2(3) 1_545 .
O8 P4 O2 99.8(3) . .
O5 P4 O22 115.5(3) 1_545 .
O8 P4 O22 105.1(2) . .
O2 P4 O22 102.7(3) . .
O7 P5 O3 122.3(3) 3_656 .
O7 P5 O2 110.2(3) 3_656 .
O3 P5 O2 106.8(2) . .
O7 P5 O4 109.9(3) 3_656 .
O3 P5 O4 106.3(2) . .
O2 P5 O4 98.7(3) . .
O19 P6 O14 121.3(3) 2_745 4
O19 P6 O8 106.9(2) 2_745 .
O14 P6 O8 110.7(2) 4 .
O19 P6 O17 109.7(2) 2_745 3_746
O14 P6 O17 106.1(2) 4 3_746
O8 P6 O17 100.2(2) . 3_746
O15 P7 O11 122.9(3) 2_646 4_556
O15 P7 O22 109.6(3) 2_646 3_646
O11 P7 O22 105.9(3) 4_556 3_646
O15 P7 O10 106.3(3) 2_646 .
O11 P7 O10 109.6(2) 4_556 .
O22 P7 O10 100.2(2) 3_646 .
P4 O2 P5 132.3(3) . .
P5 O3 Nd1 174.5(3) . .
P3 O4 P5 130.4(3) . .
P4 O5 Nd1 164.9(3) 1_565 .
P3 O6 Nd1 157.1(3) 1_565 .
P5 O7 Nd1 128.7(2) 3_656 .
P4 O8 P6 140.6(3) . .
P3 O10 P7 134.8(3) . .
P7 O11 Nd1 148.3(3) 4 .
P6 O14 Nd1 149.5(3) 4_556 .
P7 O15 Nd1 146.3(3) 2_656 .
P3 O17 P6 139.2(3) . 3_746
P6 O19 Nd1 146.2(3) 2_755 .
P4 O22 P7 132.9(3) . 3_646
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O19 2.396(4) .
Nd1 O15 2.399(4) .
Nd1 O11 2.400(5) .
Nd1 O14 2.421(4) .
Nd1 O3 2.461(5) .
Nd1 O6 2.465(4) .
Nd1 O5 2.499(4) .
Nd1 O7 2.501(5) .
P3 O6 1.464(4) 1_545
P3 O10 1.547(4) .
P3 O4 1.558(4) .
P3 O17 1.563(4) .
P4 O5 1.459(5) 1_545
P4 O8 1.552(5) .
P4 O2 1.556(5) .
P4 O22 1.560(4) .
P5 O7 1.481(5) 3_656
P5 O3 1.481(5) .
P5 O2 1.618(5) .
P5 O4 1.624(5) .
P6 O19 1.472(4) 2_745
P6 O14 1.477(4) 4
P6 O8 1.611(4) .
P6 O17 1.611(4) 3_746
P7 O15 1.467(4) 2_646
P7 O11 1.475(5) 4_556
P7 O22 1.608(4) 3_646
P7 O10 1.608(4) .
O5 P4 1.459(5) 1_565
O6 P3 1.464(4) 1_565
O7 P5 1.481(5) 3_656
O11 P7 1.475(5) 4
O14 P6 1.477(4) 4_556
O15 P7 1.467(4) 2_656
O17 P6 1.611(4) 3_746
O19 P6 1.472(4) 2_755
O22 P7 1.608(4) 3_646

_cod_database_fobs_code 1560933
