#------------------------------------------------------------------------------
#$Date: 2021-03-06 12:41:02 +0200 (Sat, 06 Mar 2021) $
#$Revision: 262810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/08/1560877.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_1560877
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                 90.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7270(17)
_cell_length_b                   8.9220(18)
_cell_length_c                   12.969(3)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1009.8(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      350(2)
_diffrn_measured_fraction_theta_full 0.774
_diffrn_measured_fraction_theta_max 0.774
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3804
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_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    7.449
_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    3.526
_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         1.311
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.319
_refine_ls_extinction_coef       0.0185(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0467
_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)+(0.0925P)²+2.2243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                2373
_reflns_number_total             2413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd350d-3b.cif
_cod_data_source_block           2gd350d-3b
_cod_original_cell_volume        1009.8(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560877
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 0.27716(3) 0.19023(3) 0.49892(2) 0.00906(17) Uani 1 1 d . . .
P1 P -0.24406(17) 0.04715(16) 0.16511(10) 0.0094(3) Uani 1 1 d . . .
P2 P 0.68510(17) 0.24489(15) 0.49987(11) 0.0096(3) Uani 1 1 d . . .
P3 P 0.77111(19) 0.44917(15) 0.33551(11) 0.0094(3) Uani 1 1 d . . .
P4 P -0.00530(18) -0.00267(16) 0.32752(10) 0.0090(3) Uani 1 1 d . . .
P5 P 0.50668(19) 0.00429(17) 0.70233(10) 0.0099(3) Uani 1 1 d . . .
O1 O 0.7921(7) 0.3134(4) 0.4098(4) 0.0141(10) Uani 1 1 d . . .
O2 O 0.6243(6) 0.4047(5) 0.2729(4) 0.0198(9) Uani 1 1 d . . .
O3 O 0.5882(6) -0.1165(5) 0.6487(3) 0.0191(9) Uani 1 1 d . . .
O4 O 0.5311(6) 0.3121(4) 0.4958(4) 0.0153(9) Uani 1 1 d . . .
O5 O 0.0819(5) 0.1163(5) 0.3789(4) 0.0179(9) Uani 1 1 d . . .
O6 O -0.2223(7) 0.1908(4) 0.0981(4) 0.0142(10) Uani 1 1 d . . .
O7 O 0.2316(7) 0.4038(5) 0.6145(4) 0.0211(10) Uani 1 1 d . . .
O8 O 0.2223(7) 0.4053(5) 0.3890(4) 0.0202(9) Uani 1 1 d . . .
O9 O 0.0804(5) 0.1226(5) 0.6140(3) 0.0160(8) Uani 1 1 d . . .
O10 O 0.2908(5) -0.0812(6) 0.5003(3) 0.0193(10) Uani 1 1 d . . .
O11 O 0.9048(6) 0.4163(5) 0.2604(3) 0.0168(9) Uani 1 1 d . . .
O12 O 0.4137(6) 0.1187(5) 0.6479(3) 0.0171(9) Uani 1 1 d . . .
O13 O 0.4053(5) -0.0754(5) 0.7893(4) 0.0185(9) Uani 1 1 d . . .
O14 O -0.1313(6) 0.0809(5) 0.2556(3) 0.0163(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'
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
O3 Gd1 O9 144.38(17) 3_656 .
O3 Gd1 O12 109.92(16) 3_656 .
O9 Gd1 O12 77.25(17) . .
O3 Gd1 O5 75.45(18) 3_656 .
O9 Gd1 O5 79.78(16) . .
O12 Gd1 O5 144.61(18) . .
O3 Gd1 O10 72.60(15) 3_656 .
O9 Gd1 O10 77.00(15) . .
O12 Gd1 O10 72.45(15) . .
O5 Gd1 O10 76.40(16) . .
O3 Gd1 O8 80.86(17) 3_656 .
O9 Gd1 O8 115.44(18) . .
O12 Gd1 O8 142.33(17) . .
O5 Gd1 O8 72.44(16) . .
O10 Gd1 O8 143.14(15) . .
O3 Gd1 O7 142.97(18) 3_656 .
O9 Gd1 O7 72.16(17) . .
O12 Gd1 O7 77.98(17) . .
O5 Gd1 O7 119.60(18) . .
O10 Gd1 O7 141.07(16) . .
O8 Gd1 O7 73.43(19) . .
O3 Gd1 O4 70.08(17) 3_656 .
O9 Gd1 O4 141.12(16) . .
O12 Gd1 O4 71.33(16) . .
O5 Gd1 O4 138.38(17) . .
O10 Gd1 O4 113.33(15) . .
O8 Gd1 O4 79.60(17) . .
O7 Gd1 O4 79.29(17) . .
O8 P1 O13 116.3(3) 2_545 3_556
O8 P1 O14 116.5(3) 2_545 .
O13 P1 O14 104.7(3) 3_556 .
O8 P1 O6 115.4(3) 2_545 .
O13 P1 O6 101.0(3) 3_556 .
O14 P1 O6 100.6(3) . .
O4 P2 O10 122.2(3) . 3_656
O4 P2 O6 109.9(3) . 4_666
O10 P2 O6 106.4(2) 3_656 4_666
O4 P2 O1 110.4(3) . .
O10 P2 O1 106.9(2) 3_656 .
O6 P2 O1 98.4(3) 4_666 .
O7 P3 O11 117.5(3) 3_666 .
O7 P3 O1 115.1(3) 3_666 .
O11 P3 O1 98.8(3) . .
O7 P3 O2 116.3(3) 3_666 .
O11 P3 O2 104.0(3) . .
O1 P3 O2 102.6(3) . .
O5 P4 O9 121.7(3) . 3_556
O5 P4 O11 111.4(3) . 2_645
O9 P4 O11 106.4(2) 3_556 2_645
O5 P4 O14 106.2(3) . .
O9 P4 O14 109.3(3) 3_556 .
O11 P4 O14 99.7(3) 2_645 .
O3 P5 O12 123.1(3) . .
O3 P5 O2 109.5(3) . 4_566
O12 P5 O2 105.9(3) . 4_566
O3 P5 O13 106.0(3) . .
O12 P5 O13 109.8(3) . .
O2 P5 O13 100.2(3) 4_566 .
P3 O1 P2 132.3(4) . .
P3 O2 P5 133.9(3) . 4_565
P5 O3 Gd1 146.9(3) . 3_656
P2 O4 Gd1 129.7(2) . .
P4 O5 Gd1 149.6(3) . .
P1 O6 P2 132.1(4) . 4_465
P3 O7 Gd1 165.5(3) 3_666 .
P1 O8 Gd1 159.8(3) 2 .
P4 O9 Gd1 147.3(3) 3_556 .
P2 O10 Gd1 174.6(3) 3_656 .
P3 O11 P4 140.5(3) . 2_655
P5 O12 Gd1 148.5(3) . .
P1 O13 P5 134.4(3) 3_556 .
P1 O14 P4 140.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O3 2.342(4) 3_656
Gd1 O9 2.355(4) .
Gd1 O12 2.357(4) .
Gd1 O5 2.400(4) .
Gd1 O10 2.425(5) .
Gd1 O8 2.438(5) .
Gd1 O7 2.457(5) .
Gd1 O4 2.469(5) .
P1 O8 1.460(5) 2_545
P1 O13 1.548(5) 3_556
P1 O14 1.560(5) .
P1 O6 1.560(4) .
P2 O4 1.473(5) .
P2 O10 1.475(5) 3_656
P2 O6 1.613(5) 4_666
P2 O1 1.616(5) .
P3 O7 1.464(5) 3_666
P3 O11 1.549(5) .
P3 O1 1.559(4) .
P3 O2 1.567(5) .
P4 O5 1.466(5) .
P4 O9 1.466(4) 3_556
P4 O11 1.611(5) 2_645
P4 O14 1.623(5) .
P5 O3 1.467(5) .
P5 O12 1.482(5) .
P5 O2 1.597(5) 4_566
P5 O13 1.600(5) .
O2 P5 1.597(5) 4_565
O3 Gd1 2.342(4) 3_656
O6 P2 1.613(5) 4_465
O7 P3 1.464(5) 3_666
O8 P1 1.460(5) 2
O9 P4 1.466(4) 3_556
O10 P2 1.475(5) 3_656
O11 P4 1.611(5) 2_655
O13 P1 1.548(5) 3_556

_cod_database_fobs_code 1560877
