#------------------------------------------------------------------------------
#$Date: 2021-03-08 10:49:25 +0200 (Mon, 08 Mar 2021) $
#$Revision: 262841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560902.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_1560902
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                   8.7390(17)
_cell_length_b                   8.9650(18)
_cell_length_c                   13.009(3)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    410(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1019.2(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      410(2)
_diffrn_measured_fraction_theta_full 0.786
_diffrn_measured_fraction_theta_max 0.786
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0293
_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       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4176
_diffrn_reflns_theta_full        31.06
_diffrn_reflns_theta_max         31.06
_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    7.380
_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    3.494
_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         1.965
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.272
_refine_ls_extinction_coef       0.0154(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   1.130
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0362
_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)+(0.0660P)²+1.8560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                2485
_reflns_number_total             2559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd410i3-3a.cif
_cod_data_source_block           2gd410i3-3a
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560902
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 0.77710(2) 0.18996(2) 0.49934(2) 0.00964(13) Uani 1 1 d . . .
P1 P 1.25912(16) 0.45214(14) 0.66507(10) 0.0103(3) Uani 1 1 d . . .
P2 P 1.26776(17) 0.45003(14) 0.33539(10) 0.0103(3) Uani 1 1 d . . .
P3 P 1.18501(14) 0.24492(12) 0.49982(11) 0.0103(2) Uani 1 1 d . . .
P4 P 0.50322(18) 0.00173(17) 0.67240(9) 0.0101(2) Uani 1 1 d . . .
P5 P 0.99605(19) -0.00273(17) 0.29784(8) 0.0111(2) Uani 1 1 d . . .
O1 O 1.2886(7) 0.3128(4) 0.4079(4) 0.0188(9) Uani 1 1 d . . .
O2 O 1.0310(5) 0.3118(3) 0.4970(4) 0.0170(7) Uani 1 1 d . . .
O3 O 1.2821(7) 0.3104(4) 0.5968(4) 0.0172(9) Uani 1 1 d . . .
O4 O 0.5803(5) 0.1214(5) 0.6150(3) 0.0181(8) Uani 1 1 d . . .
O5 O 0.7296(6) 0.4046(5) 0.6141(3) 0.0239(9) Uani 1 1 d . . .
O6 O 1.3976(6) 0.4162(5) 0.2568(3) 0.0228(9) Uani 1 1 d . . .
O7 O 0.7249(6) 0.4044(5) 0.3884(3) 0.0226(9) Uani 1 1 d . . .
O8 O 0.9123(5) 0.1169(5) 0.3514(3) 0.0212(9) Uani 1 1 d . . .
O9 O 1.0999(5) 0.4205(5) 0.7139(4) 0.0226(9) Uani 1 1 d . . .
O10 O 0.5810(5) 0.1168(5) 0.3811(3) 0.0193(8) Uani 1 1 d . . .
O11 O 1.0866(5) -0.1172(5) 0.3518(3) 0.0220(9) Uani 1 1 d . . .
O12 O 1.1195(5) 0.4078(5) 0.2760(4) 0.0222(9) Uani 1 1 d . . .
O13 O 1.3782(5) 0.4195(5) 0.7516(3) 0.0197(9) Uani 1 1 d . . .
O14 O 1.2092(5) 0.0813(5) 0.4997(4) 0.0231(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
O8 Gd1 O11 109.91(14) . 3_756
O8 Gd1 O4 144.42(17) . .
O11 Gd1 O4 76.93(16) 3_756 .
O8 Gd1 O10 75.96(16) . .
O11 Gd1 O10 144.18(17) 3_756 .
O4 Gd1 O10 79.45(13) . .
O8 Gd1 O14 72.62(15) . 3_756
O11 Gd1 O14 72.30(16) 3_756 3_756
O4 Gd1 O14 76.88(15) . 3_756
O10 Gd1 O14 76.39(15) . 3_756
O8 Gd1 O7 80.20(16) . .
O11 Gd1 O7 142.50(16) 3_756 .
O4 Gd1 O7 116.32(16) . .
O10 Gd1 O7 72.72(16) . .
O14 Gd1 O7 142.83(15) 3_756 .
O8 Gd1 O5 142.74(17) . .
O11 Gd1 O5 78.71(16) 3_756 .
O4 Gd1 O5 72.31(16) . .
O10 Gd1 O5 118.78(17) . .
O14 Gd1 O5 141.54(16) 3_756 .
O7 Gd1 O5 73.33(16) . .
O8 Gd1 O2 70.24(16) . .
O11 Gd1 O2 71.35(16) 3_756 .
O4 Gd1 O2 140.79(16) . .
O10 Gd1 O2 139.03(16) . .
O14 Gd1 O2 113.39(12) 3_756 .
O7 Gd1 O2 79.22(16) . .
O5 Gd1 O2 79.30(16) . .
O7 P1 O9 116.0(3) 3_766 .
O7 P1 O13 116.3(3) 3_766 .
O9 P1 O13 105.6(3) . .
O7 P1 O3 115.5(3) 3_766 .
O9 P1 O3 101.5(3) . .
O13 P1 O3 99.9(3) . .
O5 P2 O12 117.0(3) 3_766 .
O5 P2 O6 117.2(3) 3_766 .
O12 P2 O6 103.5(3) . .
O5 P2 O1 115.5(3) 3_766 .
O12 P2 O1 101.9(3) . .
O6 P2 O1 99.1(3) . .
O2 P3 O14 122.2(2) . .
O2 P3 O1 109.8(3) . .
O14 P3 O1 107.0(2) . .
O2 P3 O3 110.4(3) . .
O14 P3 O3 106.4(2) . .
O1 P3 O3 98.3(2) . .
O10 P4 O4 121.1(2) 3_656 .
O10 P4 O13 106.4(2) 3_656 2_746
O4 P4 O13 110.6(3) . 2_746
O10 P4 O6 111.5(3) 3_656 4_466
O4 P4 O6 106.0(3) . 4_466
O13 P4 O6 99.2(2) 2_746 4_466
O11 P5 O8 123.3(2) . .
O11 P5 O9 109.9(3) . 4_565
O8 P5 O9 105.6(3) . 4_565
O11 P5 O12 105.9(3) . 2_745
O8 P5 O12 109.5(3) . 2_745
O9 P5 O12 100.2(2) 4_565 2_745
P2 O1 P3 132.7(4) . .
P3 O2 Gd1 129.75(18) . .
P1 O3 P3 131.7(3) . .
P4 O4 Gd1 147.7(3) . .
P2 O5 Gd1 164.7(3) 3_766 .
P2 O6 P4 140.9(3) . 4_665
P1 O7 Gd1 161.7(3) 3_766 .
P5 O8 Gd1 147.1(3) . .
P1 O9 P5 134.6(3) . 4_566
P4 O10 Gd1 149.5(3) 3_656 .
P5 O11 Gd1 148.4(3) . 3_756
P2 O12 P5 134.3(3) . 2_755
P1 O13 P4 141.8(3) . 2_756
P3 O14 Gd1 174.6(3) . 3_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O8 2.351(4) .
Gd1 O11 2.366(4) 3_756
Gd1 O4 2.366(4) .
Gd1 O10 2.395(4) .
Gd1 O14 2.435(4) 3_756
Gd1 O7 2.447(4) .
Gd1 O5 2.471(4) .
Gd1 O2 2.473(4) .
P1 O7 1.469(4) 3_766
P1 O9 1.556(5) .
P1 O13 1.560(4) .
P1 O3 1.563(4) .
P2 O5 1.460(4) 3_766
P2 O12 1.555(5) .
P2 O6 1.557(5) .
P2 O1 1.561(4) .
P3 O2 1.474(4) .
P3 O14 1.482(4) .
P3 O1 1.618(5) .
P3 O3 1.630(5) .
P4 O10 1.468(4) 3_656
P4 O4 1.471(4) .
P4 O13 1.611(4) 2_746
P4 O6 1.612(4) 4_466
P5 O11 1.474(5) .
P5 O8 1.474(4) .
P5 O9 1.600(5) 4_565
P5 O12 1.608(5) 2_745
O5 P2 1.460(4) 3_766
O6 P4 1.612(4) 4_665
O7 P1 1.469(4) 3_766
O9 P5 1.600(5) 4_566
O10 P4 1.468(4) 3_656
O11 Gd1 2.366(4) 3_756
O12 P5 1.608(5) 2_755
O13 P4 1.611(4) 2_756
O14 Gd1 2.435(4) 3_756

_cod_database_fobs_code 1560902
