#------------------------------------------------------------------------------
#$Date: 2021-03-06 12:20:01 +0200 (Sat, 06 Mar 2021) $
#$Revision: 262800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/08/1560867.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_1560867
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                 90.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7290(17)
_cell_length_b                   8.9070(18)
_cell_length_c                   12.933(3)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1005.5(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      300(2)
_diffrn_measured_fraction_theta_full 0.835
_diffrn_measured_fraction_theta_max 0.835
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5646
_diffrn_reflns_theta_full        31.07
_diffrn_reflns_theta_max         31.07
_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    7.481
_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    3.541
_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         1.890
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       0.0161(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   1.149
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0446P)²+2.5976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                2668
_reflns_number_total             2689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd300i-2a.cif
_cod_data_source_block           2gd300i-2a
_cod_original_cell_volume        1005.5(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560867
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 0.277306(18) 0.190389(18) 0.998767(13) 0.00770(9) Uani 1 1 d . . .
P1 P 0.75473(11) 0.45311(10) 1.16528(7) 0.00788(18) Uani 1 1 d . . .
P2 P 0.77252(11) 0.44883(10) 0.83570(7) 0.00794(17) Uani 1 1 d . . .
P3 P 0.49202(11) 0.50531(11) 1.29762(7) 0.00856(17) Uani 1 1 d . . .
P4 P -0.00646(11) -0.00297(11) 0.82779(7) 0.00763(17) Uani 1 1 d . . .
P5 P 0.68502(11) 0.24490(10) 1.00001(7) 0.00813(17) Uani 1 1 d . . .
O1 O 0.7094(3) 0.0812(4) 0.9997(2) 0.0165(6) Uani 1 1 d . . .
O2 O 0.7926(4) 0.3130(3) 0.9112(2) 0.0144(6) Uani 1 1 d . . .
O3 O 0.7778(4) 0.3086(3) 1.0993(2) 0.0128(6) Uani 1 1 d . . .
O4 O 0.5306(3) 0.3130(3) 0.9951(2) 0.0128(5) Uani 1 1 d . . .
O5 O 0.0828(3) 0.1159(3) 0.8786(2) 0.0151(5) Uani 1 1 d . . .
O6 O 0.8662(3) 0.4200(3) 1.2570(2) 0.0129(5) Uani 1 1 d . . .
O7 O 0.3727(3) 0.5975(3) 1.2278(2) 0.0142(5) Uani 1 1 d . . .
O8 O 0.5915(3) 0.4273(3) 1.2093(2) 0.0152(5) Uani 1 1 d . . .
O9 O 0.0791(3) 0.1236(3) 1.1130(2) 0.0136(5) Uani 1 1 d . . .
O10 O 0.4122(4) 0.1168(3) 0.8508(2) 0.0159(6) Uani 1 1 d . . .
O11 O 0.9082(3) 0.4171(3) 0.7615(2) 0.0146(5) Uani 1 1 d . . .
O12 O 0.4139(3) 0.1179(3) 1.1481(2) 0.0146(5) Uani 1 1 d . . .
O13 O 0.2217(4) 0.4057(3) 0.8897(2) 0.0174(6) Uani 1 1 d . . .
O14 O 0.2321(4) 0.4038(3) 1.1153(2) 0.0175(6) 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
O10 Gd1 O12 109.76(10) . .
O10 Gd1 O9 144.52(11) . .
O12 Gd1 O9 77.67(10) . .
O10 Gd1 O5 75.54(11) . .
O12 Gd1 O5 144.30(11) . .
O9 Gd1 O5 79.42(10) . .
O10 Gd1 O1 72.75(10) . 3_657
O12 Gd1 O1 72.24(10) . 3_657
O9 Gd1 O1 77.18(10) . 3_657
O5 Gd1 O1 76.23(10) . 3_657
O10 Gd1 O13 81.15(11) . .
O12 Gd1 O13 142.35(11) . .
O9 Gd1 O13 114.77(11) . .
O5 Gd1 O13 72.72(11) . .
O1 Gd1 O13 143.44(10) 3_657 .
O10 Gd1 O14 143.04(11) . .
O12 Gd1 O14 77.98(11) . .
O9 Gd1 O14 71.92(10) . .
O5 Gd1 O14 119.81(11) . .
O1 Gd1 O14 140.78(10) 3_657 .
O13 Gd1 O14 73.34(12) . .
O10 Gd1 O4 69.71(11) . .
O12 Gd1 O4 71.80(10) . .
O9 Gd1 O4 141.71(11) . .
O5 Gd1 O4 138.08(11) . .
O1 Gd1 O4 113.53(9) 3_657 .
O13 Gd1 O4 79.33(10) . .
O14 Gd1 O4 79.47(10) . .
O13 P1 O8 115.98(19) 3_667 .
O13 P1 O6 116.41(17) 3_667 .
O8 P1 O6 105.19(17) . .
O13 P1 O3 115.20(18) 3_667 .
O8 P1 O3 101.58(18) . .
O6 P1 O3 100.28(17) . .
O14 P2 O11 117.05(18) 3_667 .
O14 P2 O7 116.23(18) 3_667 3_667
O11 P2 O7 104.25(17) . 3_667
O14 P2 O2 115.37(18) 3_667 .
O11 P2 O2 99.34(17) . .
O7 P2 O2 102.20(18) 3_667 .
O10 P3 O12 123.17(17) 4_566 2_657
O10 P3 O8 105.98(17) 4_566 .
O12 P3 O8 109.46(17) 2_657 .
O10 P3 O7 109.62(17) 4_566 .
O12 P3 O7 106.16(17) 2_657 .
O8 P3 O7 100.08(17) . .
O9 P4 O5 121.68(17) 3_557 .
O9 P4 O11 106.59(17) 3_557 2_646
O5 P4 O11 110.89(17) . 2_646
O9 P4 O6 109.44(17) 3_557 4_465
O5 P4 O6 106.55(16) . 4_465
O11 P4 O6 99.45(16) 2_646 4_465
O1 P5 O4 122.48(17) . .
O1 P5 O2 106.62(16) . .
O4 P5 O2 110.60(17) . .
O1 P5 O3 106.17(16) . .
O4 P5 O3 109.95(17) . .
O2 P5 O3 98.24(18) . .
P5 O1 Gd1 174.42(19) . 3_657
P2 O2 P5 132.4(2) . .
P1 O3 P5 131.3(2) . .
P5 O4 Gd1 129.38(14) . .
P4 O5 Gd1 149.87(19) . .
P1 O6 P4 140.29(19) . 4_666
P2 O7 P3 133.2(2) 3_667 .
P1 O8 P3 134.5(2) . .
P4 O9 Gd1 146.50(18) 3_557 .
P3 O10 Gd1 146.38(19) 4_565 .
P2 O11 P4 140.8(2) . 2_656
P3 O12 Gd1 148.94(19) 2_647 .
P1 O13 Gd1 159.3(2) 3_667 .
P2 O14 Gd1 165.2(2) 3_667 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O10 2.347(3) .
Gd1 O12 2.353(3) .
Gd1 O9 2.359(3) .
Gd1 O5 2.388(3) .
Gd1 O1 2.422(3) 3_657
Gd1 O13 2.428(3) .
Gd1 O14 2.460(3) .
Gd1 O4 2.467(3) .
P1 O13 1.459(3) 3_667
P1 O8 1.555(3) .
P1 O6 1.558(3) .
P1 O3 1.558(3) .
P2 O14 1.458(3) 3_667
P2 O11 1.556(3) .
P2 O7 1.561(3) 3_667
P2 O2 1.564(3) .
P3 O10 1.465(3) 4_566
P3 O12 1.471(3) 2_657
P3 O8 1.598(3) .
P3 O7 1.600(3) .
P4 O9 1.466(3) 3_557
P4 O5 1.467(3) .
P4 O11 1.609(3) 2_646
P4 O6 1.614(3) 4_465
P5 O1 1.473(3) .
P5 O4 1.479(3) .
P5 O2 1.607(3) .
P5 O3 1.616(3) .
O1 Gd1 2.422(3) 3_657
O6 P4 1.614(3) 4_666
O7 P2 1.561(3) 3_667
O9 P4 1.466(3) 3_557
O10 P3 1.465(3) 4_565
O11 P4 1.609(3) 2_656
O12 P3 1.471(3) 2_647
O13 P1 1.459(3) 3_667
O14 P2 1.458(3) 3_667

_cod_database_fobs_code 1560867
