#------------------------------------------------------------------------------
#$Date: 2021-03-08 11:51:07 +0200 (Mon, 08 Mar 2021) $
#$Revision: 262868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560925.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_1560925
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                 90.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7030(17)
_cell_length_b                   8.9600(18)
_cell_length_c                   13.010(3)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    470(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1014.5(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      470(2)
_diffrn_measured_fraction_theta_full 0.824
_diffrn_measured_fraction_theta_max 0.824
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4152
_diffrn_reflns_theta_full        30.64
_diffrn_reflns_theta_max         30.64
_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    7.414
_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    3.510
_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         1.515
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.0154(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   1.111
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0442P)²+1.1494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                2534
_reflns_number_total             2585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd470d2-2bmono.cif
_cod_data_source_block           2gd470d2-2b
_cod_original_cell_volume        1014.5(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560925
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 0.222992(17) 0.189819(15) 0.50023(3) 0.01052(9) Uani 1 1 d . . .
P1 P -0.2630(4) 0.45027(15) 0.33456(12) 0.0110(5) Uani 1 1 d . . .
P2 P -0.2637(4) 0.45168(16) 0.66427(13) 0.0116(5) Uani 1 1 d . . .
P3 P -0.18507(10) 0.24504(8) 0.49929(16) 0.01116(15) Uani 1 1 d . . .
P4 P 0.0011(3) 0.4993(3) 0.20192(6) 0.01226(16) Uani 1 1 d . . .
P5 P 0.4979(3) 0.0006(2) 0.32752(6) 0.01070(16) Uani 1 1 d . . .
O1 O -0.0310(4) 0.3118(3) 0.5039(5) 0.0188(6) Uani 1 1 d . . .
O2 O -0.2903(12) 0.3113(4) 0.5931(4) 0.0184(13) Uani 1 1 d . . .
O3 O -0.2795(14) 0.3135(5) 0.4045(4) 0.0200(11) Uani 1 1 d . . .
O4 O 0.2778(11) 0.4054(4) 0.3845(4) 0.0250(12) Uani 1 1 d . . .
O5 O 0.4138(7) 0.1144(5) 0.3841(4) 0.0165(10) Uani 1 1 d . . .
O6 O 0.2667(11) 0.4036(5) 0.6099(4) 0.0241(12) Uani 1 1 d . . .
O7 O -0.2088(4) 0.0827(3) 0.5036(4) 0.0252(7) Uani 1 1 d . . .
O8 O 0.0880(7) 0.3835(6) 0.1502(4) 0.0213(12) Uani 1 1 d . . .
O9 O -0.3806(7) 0.0784(5) 0.7512(3) 0.0149(10) Uani 1 1 d . . .
O10 O -0.1106(9) 0.4116(7) 0.7209(5) 0.0391(18) Uani 1 1 d . . .
O11 O -0.3951(10) 0.4134(7) 0.7458(5) 0.0336(15) Uani 1 1 d . . .
O12 O -0.1088(7) 0.4160(6) 0.2825(4) 0.0184(11) Uani 1 1 d . . .
O13 O 0.0863(9) 0.1178(6) 0.3532(4) 0.0256(14) Uani 1 1 d . . .
O14 O 0.4241(8) 0.1245(6) 0.6190(5) 0.0231(12) 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
O13 Gd1 O5 75.8(2) . .
O13 Gd1 O8 110.12(11) . 4_566
O5 Gd1 O8 143.3(2) . 4_566
O13 Gd1 O14 145.7(2) . .
O5 Gd1 O14 80.13(11) . .
O8 Gd1 O14 76.4(2) 4_566 .
O13 Gd1 O6 141.2(2) . .
O5 Gd1 O6 119.8(2) . .
O8 Gd1 O6 79.2(2) 4_566 .
O14 Gd1 O6 72.5(2) . .
O13 Gd1 O7 71.53(18) . 3_556
O5 Gd1 O7 74.62(16) . 3_556
O8 Gd1 O7 73.43(17) 4_566 3_556
O14 Gd1 O7 78.87(17) . 3_556
O6 Gd1 O7 144.14(18) . 3_556
O13 Gd1 O1 71.5(2) . .
O5 Gd1 O1 140.8(2) . .
O8 Gd1 O1 70.29(19) 4_566 .
O14 Gd1 O1 138.3(2) . .
O6 Gd1 O1 77.2(2) . .
O7 Gd1 O1 113.44(10) 3_556 .
O13 Gd1 O4 79.5(2) . .
O5 Gd1 O4 72.5(2) . .
O8 Gd1 O4 143.72(19) 4_566 .
O14 Gd1 O4 115.9(2) . .
O6 Gd1 O4 73.33(13) . .
O7 Gd1 O4 140.39(18) 3_556 .
O1 Gd1 O4 80.8(2) . .
O6 P1 O9 118.7(4) 3_566 4_565
O6 P1 O3 114.3(3) 3_566 .
O9 P1 O3 103.1(4) 4_565 .
O6 P1 O12 114.0(4) 3_566 .
O9 P1 O12 104.0(3) 4_565 .
O3 P1 O12 100.6(5) . .
O4 P2 O10 119.1(5) 3_566 .
O4 P2 O2 116.1(3) 3_566 .
O10 P2 O2 102.6(4) . .
O4 P2 O11 115.1(4) 3_566 .
O10 P2 O11 104.3(4) . .
O2 P2 O11 96.5(4) . .
O1 P3 O7 122.00(17) . .
O1 P3 O3 110.1(4) . .
O7 P3 O3 109.6(3) . .
O1 P3 O2 109.4(4) . .
O7 P3 O2 104.6(3) . .
O3 P3 O2 98.5(2) . .
O8 P4 O13 123.58(17) . 2
O8 P4 O10 109.8(4) . 3_566
O13 P4 O10 104.5(3) 2 3_566
O8 P4 O12 106.4(3) . .
O13 P4 O12 110.0(4) 2 .
O10 P4 O12 100.2(2) 3_566 .
O5 P5 O14 121.49(19) . 3_656
O5 P5 O9 108.1(3) . 3_556
O14 P5 O9 104.8(3) 3_656 3_556
O5 P5 O11 106.8(3) . 4_665
O14 P5 O11 114.0(4) 3_656 4_665
O9 P5 O11 99.0(2) 3_556 4_665
P3 O1 Gd1 129.52(14) . .
P2 O2 P3 130.1(6) . .
P1 O3 P3 135.6(7) . .
P2 O4 Gd1 160.4(5) 3_566 .
P5 O5 Gd1 152.2(3) . .
P1 O6 Gd1 167.1(5) 3_566 .
P3 O7 Gd1 173.8(2) . 3_556
P4 O8 Gd1 147.1(3) . 4_565
P1 O9 P5 144.1(3) 4_566 3_556
P2 O10 P4 133.5(4) . 3_566
P2 O11 P5 138.6(4) . 4_466
P1 O12 P4 135.9(3) . .
P4 O13 Gd1 148.0(3) 2_545 .
P5 O14 Gd1 144.8(3) 3_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O13 2.343(6) .
Gd1 O5 2.345(5) .
Gd1 O8 2.370(5) 4_566
Gd1 O14 2.407(6) .
Gd1 O6 2.419(4) .
Gd1 O7 2.446(3) 3_556
Gd1 O1 2.467(3) .
Gd1 O4 2.495(4) .
P1 O6 1.496(5) 3_566
P1 O9 1.513(6) 4_565
P1 O3 1.533(5) .
P1 O12 1.534(7) .
P2 O4 1.435(4) 3_566
P2 O10 1.565(8) .
P2 O2 1.579(4) .
P2 O11 1.597(8) .
P3 O1 1.469(3) .
P3 O7 1.470(3) .
P3 O3 1.604(7) .
P3 O2 1.637(7) .
P4 O8 1.449(5) .
P4 O13 1.490(6) 2
P4 O10 1.598(7) 3_566
P4 O12 1.604(6) .
P5 O5 1.455(5) .
P5 O14 1.483(5) 3_656
P5 O9 1.610(6) 3_556
P5 O11 1.610(7) 4_665
O4 P2 1.435(4) 3_566
O6 P1 1.496(5) 3_566
O7 Gd1 2.446(3) 3_556
O8 Gd1 2.370(5) 4_565
O9 P1 1.513(6) 4_566
O9 P5 1.610(6) 3_556
O10 P4 1.598(7) 3_566
O11 P5 1.610(7) 4_466
O13 P4 1.490(6) 2_545
O14 P5 1.483(5) 3_656

_cod_database_fobs_code 1560925
