#------------------------------------------------------------------------------
#$Date: 2021-03-05 12:47:55 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262756 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/08/1560834.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_1560834
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                 90.550(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.720(4)
_cell_length_b                   8.890(4)
_cell_length_c                   12.907(6)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1000.5(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      260(2)
_diffrn_measured_fraction_theta_full 0.831
_diffrn_measured_fraction_theta_max 0.831
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4288
_diffrn_reflns_theta_full        30.85
_diffrn_reflns_theta_max         30.85
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.518
_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    3.559
_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         1.403
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.311
_refine_ls_extinction_coef       0.0126(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0390
_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)+(0.0669P)²+5.9202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                2609
_reflns_number_total             2614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd260d1.cif
_cod_data_source_block           2gd260d1
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560834
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 0.77735(3) 0.19053(2) 0.498666(19) 0.00689(13) Uani 1 1 d . . .
P1 P 1.25347(15) 0.45316(15) 0.66549(10) 0.0069(3) Uani 1 1 d . . .
P2 P 1.27401(17) 0.44868(14) 0.33581(10) 0.0071(2) Uani 1 1 d . . .
P3 P 0.99150(16) 0.50556(15) 0.79768(10) 0.0077(2) Uani 1 1 d . . .
P4 P 1.18506(15) 0.24475(14) 0.49998(10) 0.0074(2) Uani 1 1 d . . .
P5 P 1.50698(16) 0.49688(15) 0.17223(10) 0.0070(2) Uani 1 1 d . . .
O1 O 1.0861(5) 0.6188(5) 0.8521(3) 0.0139(8) Uani 1 1 d . . .
O2 O 1.2779(6) 0.3081(4) 0.5993(3) 0.0107(8) Uani 1 1 d . . .
O3 O 1.0306(5) 0.3128(4) 0.4944(4) 0.0119(7) Uani 1 1 d . . .
O4 O 1.2941(6) 0.3137(4) 0.4112(4) 0.0135(9) Uani 1 1 d . . .
O5 O 0.7205(5) 0.4063(5) 0.3900(3) 0.0137(7) Uani 1 1 d . . .
O6 O 1.4103(5) 0.4172(5) 0.2623(3) 0.0124(7) Uani 1 1 d . . .
O7 O 0.7322(5) 0.4045(5) 0.6153(3) 0.0155(8) Uani 1 1 d . . .
O8 O 1.3643(5) 0.4202(4) 0.7579(3) 0.0114(7) Uani 1 1 d . . .
O9 O 0.5836(5) 0.1165(5) 0.3780(3) 0.0137(7) Uani 1 1 d . . .
O10 O 1.0910(5) 0.4288(5) 0.7085(3) 0.0140(8) Uani 1 1 d . . .
O11 O 0.9114(5) 0.1168(5) 0.3506(3) 0.0150(8) Uani 1 1 d . . .
O12 O 0.5786(5) 0.1240(5) 0.6122(3) 0.0122(7) Uani 1 1 d . . .
O13 O 0.7901(5) -0.0808(5) 0.5005(3) 0.0144(8) Uani 1 1 d . . .
O14 O 1.1293(5) 0.4010(5) 0.2716(3) 0.0139(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'
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
O11 Gd1 O1 109.92(15) . 2_746
O11 Gd1 O12 144.37(15) . .
O1 Gd1 O12 77.96(15) 2_746 .
O11 Gd1 O9 75.25(16) . .
O1 Gd1 O9 144.55(15) 2_746 .
O12 Gd1 O9 79.39(14) . .
O11 Gd1 O13 72.84(14) . .
O1 Gd1 O13 72.37(14) 2_746 .
O12 Gd1 O13 77.14(14) . .
O9 Gd1 O13 76.25(14) . .
O11 Gd1 O5 81.40(15) . .
O1 Gd1 O5 142.22(15) 2_746 .
O12 Gd1 O5 114.25(15) . .
O9 Gd1 O5 72.56(14) . .
O13 Gd1 O5 143.61(14) . .
O11 Gd1 O7 143.08(15) . .
O1 Gd1 O7 77.90(15) 2_746 .
O12 Gd1 O7 71.96(15) . .
O9 Gd1 O7 119.85(15) . .
O13 Gd1 O7 140.73(14) . .
O5 Gd1 O7 73.09(16) . .
O11 Gd1 O3 69.56(15) . .
O1 Gd1 O3 71.94(15) 2_746 .
O12 Gd1 O3 142.19(15) . .
O9 Gd1 O3 137.61(15) . .
O13 Gd1 O3 113.57(13) . .
O5 Gd1 O3 79.41(14) . .
O7 Gd1 O3 79.70(15) . .
O5 P1 O10 116.4(3) 3_766 .
O5 P1 O8 116.0(2) 3_766 .
O10 P1 O8 105.3(2) . .
O5 P1 O2 114.6(3) 3_766 .
O10 P1 O2 102.2(2) . .
O8 P1 O2 100.2(2) . .
O7 P2 O6 117.4(3) 3_766 .
O7 P2 O4 115.3(3) 3_766 .
O6 P2 O4 99.3(2) . .
O7 P2 O14 116.2(3) 3_766 .
O6 P2 O14 104.2(2) . .
O4 P2 O14 102.0(3) . .
O11 P3 O1 123.5(2) 4_566 .
O11 P3 O10 106.4(2) 4_566 .
O1 P3 O10 109.2(2) . .
O11 P3 O14 109.3(3) 4_566 3_766
O1 P3 O14 105.8(2) . 3_766
O10 P3 O14 100.2(2) . 3_766
O13 P4 O3 122.6(2) 3_756 .
O13 P4 O2 106.0(2) 3_756 .
O3 P4 O2 110.3(2) . .
O13 P4 O4 106.6(2) 3_756 .
O3 P4 O4 110.6(2) . .
O2 P4 O4 97.9(2) . .
O12 P5 O9 121.7(2) 4_665 2_755
O12 P5 O6 106.7(2) 4_665 .
O9 P5 O6 110.7(2) 2_755 .
O12 P5 O8 109.4(2) 4_665 3_866
O9 P5 O8 106.5(2) 2_755 3_866
O6 P5 O8 99.5(2) . 3_866
P3 O1 Gd1 148.7(3) . 2_756
P1 O2 P4 130.8(3) . .
P4 O3 Gd1 129.4(2) . .
P2 O4 P4 132.3(3) . .
P1 O5 Gd1 158.3(3) 3_766 .
P2 O6 P5 140.6(3) . .
P2 O7 Gd1 165.6(3) 3_766 .
P1 O8 P5 140.1(3) . 3_866
P5 O9 Gd1 149.7(3) 2_745 .
P1 O10 P3 134.9(3) . .
P3 O11 Gd1 146.3(3) 4_565 .
P5 O12 Gd1 146.2(3) 4_466 .
P4 O13 Gd1 174.2(3) 3_756 .
P2 O14 P3 132.6(3) . 3_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O11 2.343(4) .
Gd1 O1 2.343(4) 2_746
Gd1 O12 2.356(4) .
Gd1 O9 2.380(4) .
Gd1 O13 2.415(4) .
Gd1 O5 2.425(4) .
Gd1 O7 2.460(4) .
Gd1 O3 2.462(4) .
P1 O5 1.459(4) 3_766
P1 O10 1.541(4) .
P1 O8 1.556(4) .
P1 O2 1.562(4) .
P2 O7 1.451(4) 3_766
P2 O6 1.553(4) .
P2 O4 1.554(4) .
P2 O14 1.562(4) .
P3 O11 1.465(4) 4_566
P3 O1 1.475(4) .
P3 O10 1.601(4) .
P3 O14 1.607(4) 3_766
P4 O13 1.474(4) 3_756
P4 O3 1.478(4) .
P4 O2 1.612(5) .
P4 O4 1.617(5) .
P5 O12 1.468(4) 4_665
P5 O9 1.471(4) 2_755
P5 O6 1.607(4) .
P5 O8 1.611(4) 3_866
O1 Gd1 2.343(4) 2_756
O5 P1 1.459(4) 3_766
O7 P2 1.451(4) 3_766
O8 P5 1.611(4) 3_866
O9 P5 1.471(4) 2_745
O11 P3 1.465(4) 4_565
O12 P5 1.468(4) 4_466
O13 P4 1.474(4) 3_756
O14 P3 1.607(4) 3_766

_cod_database_fobs_code 1560834
