#------------------------------------------------------------------------------
#$Date: 2021-03-05 12:11:41 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262743 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/08/1560821.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_1560821
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                 90.507(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.723(4)
_cell_length_b                   8.882(4)
_cell_length_c                   12.912(5)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1000.4(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      140(2)
_diffrn_measured_fraction_theta_full 0.817
_diffrn_measured_fraction_theta_max 0.817
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4332
_diffrn_reflns_theta_full        30.79
_diffrn_reflns_theta_max         30.79
_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    7.519
_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         1.870
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       0.0045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0289
_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)+(0.0371P)²+5.5031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                2558
_reflns_number_total             2566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd140i1.cif
_cod_data_source_block           2gd140i1
_cod_original_cell_volume        1000.4(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560821
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 0.77762(2) 0.19098(2) 0.498448(16) 0.00453(10) Uani 1 1 d . . .
P1 P 0.74751(12) 0.54678(12) 0.33465(8) 0.0046(2) Uani 1 1 d . . .
P2 P 0.72386(13) 0.55192(12) 0.66406(8) 0.00460(19) Uani 1 1 d . . .
P3 P 0.81473(12) 0.75533(12) 0.49999(8) 0.00477(19) Uani 1 1 d . . .
P4 P 0.49186(12) 0.50346(13) 0.82802(8) 0.00473(19) Uani 1 1 d . . .
P5 P 1.01024(12) 0.49332(13) 0.20256(8) 0.0052(2) Uani 1 1 d . . .
O1 O 0.7040(4) 0.6866(3) 0.5875(3) 0.0084(6) Uani 1 1 d . . .
O2 O 0.7239(4) 0.6928(3) 0.3991(3) 0.0079(6) Uani 1 1 d . . .
O3 O 0.7202(4) 0.4060(4) 0.3903(2) 0.0094(6) Uani 1 1 d . . .
O4 O 1.0312(4) 0.3145(3) 0.4934(3) 0.0084(6) Uani 1 1 d . . .
O5 O 0.7325(4) 0.4037(4) 0.6161(3) 0.0095(6) Uani 1 1 d . . .
O6 O 0.7915(4) -0.0805(4) 0.5010(2) 0.0098(6) Uani 1 1 d . . .
O7 O 0.9131(3) 0.5693(4) 0.2935(2) 0.0081(6) Uani 1 1 d . . .
O8 O 0.5853(3) 0.5831(4) 0.7357(2) 0.0078(6) Uani 1 1 d . . .
O9 O 0.6394(3) 0.5795(4) 0.2403(2) 0.0073(6) Uani 1 1 d . . .
O10 O 0.8672(3) 0.6012(4) 0.7294(2) 0.0081(6) Uani 1 1 d . . .
O11 O 0.5834(4) 0.1153(4) 0.3777(2) 0.0087(6) Uani 1 1 d . . .
O12 O 0.9117(4) 0.1168(4) 0.3502(2) 0.0095(6) Uani 1 1 d . . .
O13 O 0.9149(4) 0.1198(4) 0.6477(2) 0.0086(6) Uani 1 1 d . . .
O14 O 0.5779(3) 0.1248(4) 0.6118(2) 0.0082(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
O12 Gd1 O13 109.87(11) . .
O12 Gd1 O14 144.29(12) . .
O13 Gd1 O14 78.33(11) . .
O12 Gd1 O11 75.18(11) . .
O13 Gd1 O11 144.47(12) . .
O14 Gd1 O11 79.12(11) . .
O12 Gd1 O6 72.87(11) . .
O13 Gd1 O6 72.20(11) . .
O14 Gd1 O6 77.27(11) . .
O11 Gd1 O6 76.29(11) . .
O12 Gd1 O3 81.54(12) . .
O13 Gd1 O3 142.14(11) . .
O14 Gd1 O3 113.88(11) . .
O11 Gd1 O3 72.73(11) . .
O6 Gd1 O3 143.86(11) . .
O12 Gd1 O5 143.50(11) . .
O13 Gd1 O5 77.45(11) . .
O14 Gd1 O5 71.64(11) . .
O11 Gd1 O5 120.21(11) . .
O6 Gd1 O5 140.10(11) . .
O3 Gd1 O5 73.51(12) . .
O12 Gd1 O4 69.54(11) . .
O13 Gd1 O4 72.00(11) . .
O14 Gd1 O4 142.49(11) . .
O11 Gd1 O4 137.55(11) . .
O6 Gd1 O4 113.53(10) . .
O3 Gd1 O4 79.33(11) . .
O5 Gd1 O4 79.82(11) . .
O3 P1 O2 115.26(19) . .
O3 P1 O7 115.70(19) . .
O2 P1 O7 101.71(19) . .
O3 P1 O9 116.25(18) . .
O2 P1 O9 100.39(18) . .
O7 P1 O9 105.42(18) . .
O5 P2 O8 117.20(19) . .
O5 P2 O1 115.45(19) . .
O8 P2 O1 99.07(18) . .
O5 P2 O10 115.97(19) . .
O8 P2 O10 104.57(18) . .
O1 P2 O10 102.16(18) . .
O6 P3 O4 122.61(18) 1_565 3_766
O6 P3 O1 106.55(18) 1_565 .
O4 P3 O1 110.47(19) 3_766 .
O6 P3 O2 106.33(17) 1_565 .
O4 P3 O2 109.89(19) 3_766 .
O1 P3 O2 98.17(18) . .
O14 P4 O11 121.58(18) 2_656 4_566
O14 P4 O8 106.54(19) 2_656 .
O11 P4 O8 111.21(18) 4_566 .
O14 P4 O9 109.26(18) 2_656 3_666
O11 P4 O9 106.93(18) 4_566 3_666
O8 P4 O9 98.99(18) . 3_666
O12 P5 O13 123.22(18) 2_755 4_565
O12 P5 O7 106.07(19) 2_755 .
O13 P5 O7 109.75(18) 4_565 .
O12 P5 O10 109.58(18) 2_755 3_766
O13 P5 O10 105.89(19) 4_565 3_766
O7 P5 O10 99.92(18) . 3_766
P2 O1 P3 132.1(2) . .
P1 O2 P3 130.6(2) . .
P1 O3 Gd1 157.8(2) . .
P3 O4 Gd1 128.63(17) 3_766 .
P2 O5 Gd1 165.0(2) . .
P3 O6 Gd1 174.8(2) 1_545 .
P1 O7 P5 133.9(2) . .
P2 O8 P4 139.7(2) . .
P1 O9 P4 139.5(2) . 3_666
P2 O10 P5 132.1(2) . 3_766
P4 O11 Gd1 150.2(2) 4_565 .
P5 O12 Gd1 145.9(2) 2_745 .
P5 O13 Gd1 148.9(2) 4_566 .
P4 O14 Gd1 145.6(2) 2_646 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O12 2.346(3) .
Gd1 O13 2.347(3) .
Gd1 O14 2.359(3) .
Gd1 O11 2.388(3) .
Gd1 O6 2.415(4) .
Gd1 O3 2.416(3) .
Gd1 O5 2.459(3) .
Gd1 O4 2.470(3) .
P1 O3 1.463(3) .
P1 O2 1.556(3) .
P1 O7 1.557(3) .
P1 O9 1.561(3) .
P2 O5 1.457(3) .
P2 O8 1.553(3) .
P2 O1 1.560(3) .
P2 O10 1.565(3) .
P3 O6 1.472(3) 1_565
P3 O4 1.482(3) 3_766
P3 O1 1.614(4) .
P3 O2 1.617(3) .
P4 O14 1.464(3) 2_656
P4 O11 1.467(3) 4_566
P4 O8 1.614(3) .
P4 O9 1.617(3) 3_666
P5 O12 1.463(3) 2_755
P5 O13 1.480(3) 4_565
P5 O7 1.603(3) .
P5 O10 1.613(3) 3_766
O4 P3 1.482(3) 3_766
O6 P3 1.472(3) 1_545
O9 P4 1.617(3) 3_666
O10 P5 1.613(3) 3_766
O11 P4 1.467(3) 4_565
O12 P5 1.463(3) 2_745
O13 P5 1.480(3) 4_566
O14 P4 1.464(3) 2_646

_cod_database_fobs_code 1560821
