#------------------------------------------------------------------------------
#$Date: 2021-03-06 12:38:05 +0200 (Sat, 06 Mar 2021) $
#$Revision: 262808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/08/1560875.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_1560875
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            'Gd O14 P5'
_chemical_formula_weight         536.10
_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                 90.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7200(17)
_cell_length_b                   8.9300(18)
_cell_length_c                   12.940(3)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    340(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1007.6(4)
_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      340(2)
_diffrn_measured_fraction_theta_full 0.809
_diffrn_measured_fraction_theta_max 0.809
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4377
_diffrn_reflns_theta_full        30.78
_diffrn_reflns_theta_max         30.78
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.465
_exptl_absorpt_correction_T_max  0.105
_exptl_absorpt_correction_T_min  0.069
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
T. Higashi, ABSCOR, empirical absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.347
_refine_diff_density_min         -2.151
_refine_diff_density_rms         0.317
_refine_ls_extinction_coef       0.0144(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   1.124
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0414
_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)+(0.0871P)²+2.4218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                2512
_reflns_number_total             2551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd340i-4a.cif
_cod_data_source_block           2gd340i-4a
_cod_original_cell_volume        1007.6(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560875
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
Gd1 Gd 0.22281(2) 0.19026(2) 0.501102(18) 0.00819(15) Uani 1 1 d . . .
P1 P -0.25574(15) 0.45311(14) 0.33464(9) 0.0084(3) Uani 1 1 d . . .
P2 P -0.27123(16) 0.44915(14) 0.66444(9) 0.0084(3) Uani 1 1 d . . .
P3 P -0.18502(15) 0.24504(13) 0.49996(9) 0.0085(2) Uani 1 1 d . . .
P4 P -0.00674(16) 0.00466(15) 0.29757(9) 0.0094(2) Uani 1 1 d . . .
P5 P -0.49429(15) 0.50258(14) 0.17231(9) 0.0083(2) Uani 1 1 d . . .
O1 O -0.2919(6) 0.3129(4) 0.5898(4) 0.0156(9) Uani 1 1 d . . .
O2 O -0.2783(6) 0.3090(4) 0.4016(4) 0.0133(8) Uani 1 1 d . . .
O3 O -0.0306(5) 0.3134(4) 0.5039(3) 0.0158(8) Uani 1 1 d . . .
O4 O -0.3694(5) 0.4190(4) 0.2441(3) 0.0144(7) Uani 1 1 d . . .
O5 O 0.4207(5) 0.1226(4) 0.3863(3) 0.0152(7) Uani 1 1 d . . .
O6 O -0.0888(5) -0.1168(5) 0.3508(3) 0.0178(8) Uani 1 1 d . . .
O7 O -0.2097(5) 0.0811(5) 0.5001(3) 0.0189(9) Uani 1 1 d . . .
O8 O 0.4172(5) 0.1156(5) 0.6206(3) 0.0161(7) Uani 1 1 d . . .
O9 O 0.2686(5) 0.4040(5) 0.3853(3) 0.0191(8) Uani 1 1 d . . .
O10 O 0.0856(5) 0.1176(5) 0.3519(3) 0.0176(8) Uani 1 1 d . . .
O11 O 0.2773(6) 0.4054(5) 0.6103(3) 0.0188(8) Uani 1 1 d . . .
O12 O -0.1260(5) 0.4035(4) 0.7273(3) 0.0165(8) Uani 1 1 d . . .
O13 O -0.0943(5) 0.4255(5) 0.2898(3) 0.0172(8) Uani 1 1 d . . .
O14 O -0.4055(5) 0.4167(4) 0.7394(3) 0.0155(7) 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'
Gd Gd -0.1653 3.9035 '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
O6 Gd1 O10 109.84(14) 3_556 .
O6 Gd1 O5 144.29(15) 3_556 .
O10 Gd1 O5 77.50(14) . .
O6 Gd1 O8 75.37(15) 3_556 .
O10 Gd1 O8 144.14(16) . .
O5 Gd1 O8 79.45(14) . .
O6 Gd1 O7 72.66(14) 3_556 3_556
O10 Gd1 O7 72.30(14) . 3_556
O5 Gd1 O7 76.99(14) . 3_556
O8 Gd1 O7 76.00(14) . 3_556
O6 Gd1 O11 80.95(15) 3_556 .
O10 Gd1 O11 142.25(15) . .
O5 Gd1 O11 115.27(15) . .
O8 Gd1 O11 73.03(15) . .
O7 Gd1 O11 143.37(14) 3_556 .
O6 Gd1 O9 142.98(15) 3_556 .
O10 Gd1 O9 78.34(16) . .
O5 Gd1 O9 72.18(14) . .
O8 Gd1 O9 119.67(15) . .
O7 Gd1 O9 141.14(14) 3_556 .
O11 Gd1 O9 73.08(17) . .
O6 Gd1 O3 70.27(15) 3_556 .
O10 Gd1 O3 71.60(14) . .
O5 Gd1 O3 141.29(15) . .
O8 Gd1 O3 138.48(15) . .
O7 Gd1 O3 113.77(13) 3_556 .
O11 Gd1 O3 79.12(15) . .
O9 Gd1 O3 79.13(14) . .
O11 P1 O13 116.1(3) 3_566 .
O11 P1 O4 116.9(2) 3_566 .
O13 P1 O4 105.2(2) . .
O11 P1 O2 115.1(3) 3_566 .
O13 P1 O2 101.2(3) . .
O4 P1 O2 100.0(2) . .
O9 P2 O14 117.2(2) 3_566 .
O9 P2 O12 116.8(3) 3_566 .
O14 P2 O12 103.8(2) . .
O9 P2 O1 115.4(3) 3_566 .
O14 P2 O1 99.0(3) . .
O12 P2 O1 102.1(2) . .
O3 P3 O7 122.7(2) . .
O3 P3 O2 109.6(2) . .
O7 P3 O2 106.2(2) . .
O3 P3 O1 110.5(2) . .
O7 P3 O1 106.6(2) . .
O2 P3 O1 98.4(3) . .
O10 P4 O6 123.3(2) . .
O10 P4 O13 109.8(2) . 2_545
O6 P4 O13 106.0(2) . 2_545
O10 P4 O12 105.8(2) . 4_565
O6 P4 O12 109.1(2) . 4_565
O13 P4 O12 100.6(2) 2_545 4_565
O5 P5 O8 121.4(2) 2 4_465
O5 P5 O4 110.0(2) 2 .
O8 P5 O4 106.4(2) 4_465 .
O5 P5 O14 106.3(2) 2 3_466
O8 P5 O14 111.1(2) 4_465 3_466
O4 P5 O14 99.6(2) . 3_466
P2 O1 P3 132.3(3) . .
P1 O2 P3 131.6(3) . .
P3 O3 Gd1 129.1(2) . .
P1 O4 P5 140.1(3) . .
P5 O5 Gd1 146.9(2) 2_545 .
P4 O6 Gd1 146.6(3) . 3_556
P3 O7 Gd1 174.3(3) . 3_556
P5 O8 Gd1 150.2(3) 4_666 .
P2 O9 Gd1 165.4(3) 3_566 .
P4 O10 Gd1 148.9(3) . .
P1 O11 Gd1 160.2(3) 3_566 .
P2 O12 P4 133.3(3) . 4_566
P1 O13 P4 134.4(3) . 2
P2 O14 P5 140.6(3) . 3_466
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O6 2.344(4) 3_556
Gd1 O10 2.357(4) .
Gd1 O5 2.362(4) .
Gd1 O8 2.383(4) .
Gd1 O7 2.426(5) 3_556
Gd1 O11 2.431(4) .
Gd1 O9 2.460(4) .
Gd1 O3 2.468(4) .
P1 O11 1.463(4) 3_566
P1 O13 1.546(4) .
P1 O4 1.561(4) .
P1 O2 1.565(4) .
P2 O9 1.462(4) 3_566
P2 O14 1.552(4) .
P2 O12 1.556(4) .
P2 O1 1.563(4) .
P3 O3 1.480(4) .
P3 O7 1.480(4) .
P3 O2 1.611(5) .
P3 O1 1.613(5) .
P4 O10 1.467(4) .
P4 O6 1.472(4) .
P4 O13 1.602(4) 2_545
P4 O12 1.603(4) 4_565
P5 O5 1.463(4) 2
P5 O8 1.467(4) 4_465
P5 O4 1.611(4) .
P5 O14 1.612(4) 3_466
O5 P5 1.463(4) 2_545
O6 Gd1 2.344(4) 3_556
O7 Gd1 2.426(5) 3_556
O8 P5 1.467(4) 4_666
O9 P2 1.462(4) 3_566
O11 P1 1.463(4) 3_566
O12 P4 1.603(4) 4_566
O13 P4 1.602(4) 2
O14 P5 1.612(4) 3_466

_cod_database_fobs_code 1560875
