#------------------------------------------------------------------------------
#$Date: 2021-03-08 11:16:34 +0200 (Mon, 08 Mar 2021) $
#$Revision: 262846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560906.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_1560906
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                   8.7260(17)
_cell_length_b                   8.9510(18)
_cell_length_c                   13.004(3)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    420(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1015.7(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      420(2)
_diffrn_measured_fraction_theta_full 0.789
_diffrn_measured_fraction_theta_max 0.789
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       7
_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            4208
_diffrn_reflns_theta_full        31.11
_diffrn_reflns_theta_max         31.11
_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    7.406
_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    3.506
_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         1.708
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       0.0115(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0331
_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)+(0.0580P)²+1.8972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                2521
_reflns_number_total             2572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd420i-2amono.cif
_cod_data_source_block           2gd420i-2a
_cod_original_cell_volume        1015.7(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560906
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 0.77709(2) 0.18992(2) -0.00056(2) 0.00980(12) Uani 1 1 d . . .
P1 P 1.26701(18) 0.45015(14) -0.16457(10) 0.0106(3) Uani 1 1 d . . .
P2 P 1.26001(17) 0.45180(14) 0.16513(10) 0.0103(3) Uani 1 1 d . . .
P3 P 1.18500(13) 0.24498(11) -0.00037(12) 0.0103(2) Uani 1 1 d . . .
P4 P 0.5022(2) 0.00192(18) 0.17248(8) 0.0100(2) Uani 1 1 d . . .
P5 P 1.0029(2) 0.49748(19) -0.29791(8) 0.0114(2) Uani 1 1 d . . .
O1 O 1.2885(7) 0.3124(4) -0.0920(3) 0.0177(9) Uani 1 1 d . . .
O2 O 1.2827(8) 0.3103(4) 0.0960(3) 0.0171(9) Uani 1 1 d . . .
O3 O 1.1008(6) 0.0799(6) -0.2859(4) 0.0234(10) Uani 1 1 d . . .
O4 O 1.0307(4) 0.3121(3) -0.0019(4) 0.0170(7) Uani 1 1 d . . .
O5 O 0.7299(7) 0.4043(5) 0.1146(4) 0.0247(9) Uani 1 1 d . . .
O6 O 0.5813(5) 0.1201(5) 0.1157(3) 0.0169(8) Uani 1 1 d . . .
O7 O 0.5815(6) 0.1179(5) -0.1185(4) 0.0219(9) Uani 1 1 d . . .
O8 O 0.7254(7) 0.4039(5) -0.1117(3) 0.0228(9) Uani 1 1 d . . .
O9 O 1.3795(6) 0.4185(5) 0.2508(3) 0.0212(10) Uani 1 1 d . . .
O10 O 1.1180(5) 0.4087(5) -0.2242(4) 0.0217(9) Uani 1 1 d . . .
O11 O 0.7906(4) -0.0818(4) -0.0001(4) 0.0222(7) Uani 1 1 d . . .
O12 O 1.3943(6) 0.4168(5) -0.2443(4) 0.0231(10) Uani 1 1 d . . .
O13 O 0.9136(6) 0.1182(5) 0.1484(3) 0.0213(9) Uani 1 1 d . . .
O14 O 0.9122(6) 0.1157(5) -0.1479(3) 0.0218(9) 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
O14 Gd1 O13 109.85(12) . .
O14 Gd1 O6 144.12(17) . .
O13 Gd1 O6 76.59(17) . .
O14 Gd1 O7 75.99(17) . .
O13 Gd1 O7 144.59(18) . .
O6 Gd1 O7 79.78(12) . .
O14 Gd1 O11 72.24(16) . .
O13 Gd1 O11 72.68(16) . .
O6 Gd1 O11 76.67(15) . .
O7 Gd1 O11 76.48(16) . .
O14 Gd1 O8 80.30(17) . .
O13 Gd1 O8 142.34(17) . .
O6 Gd1 O8 116.88(17) . .
O7 Gd1 O8 72.47(17) . .
O11 Gd1 O8 142.56(16) . .
O14 Gd1 O4 70.69(17) . .
O13 Gd1 O4 70.99(17) . .
O6 Gd1 O4 140.26(17) . .
O7 Gd1 O4 139.24(18) . .
O11 Gd1 O4 113.53(11) . .
O8 Gd1 O4 79.28(16) . .
O14 Gd1 O5 143.08(18) . .
O13 Gd1 O5 78.35(17) . .
O6 Gd1 O5 72.37(16) . .
O7 Gd1 O5 118.73(18) . .
O11 Gd1 O5 141.54(16) . .
O8 Gd1 O5 73.64(15) . .
O4 Gd1 O5 79.01(17) . .
O5 P1 O12 117.3(3) 3_765 .
O5 P1 O10 116.8(3) 3_765 .
O12 P1 O10 102.7(3) . .
O5 P1 O1 115.7(3) 3_765 .
O12 P1 O1 99.5(3) . .
O10 P1 O1 102.3(3) . .
O8 P2 O3 115.5(3) 3_765 4_566
O8 P2 O9 116.6(3) 3_765 .
O3 P2 O9 105.7(3) 4_566 .
O8 P2 O2 115.3(3) 3_765 .
O3 P2 O2 101.6(3) 4_566 .
O9 P2 O2 99.9(3) . .
O4 P3 O11 122.3(2) . 3_755
O4 P3 O1 110.4(3) . .
O11 P3 O1 107.0(2) 3_755 .
O4 P3 O2 110.0(3) . .
O11 P3 O2 106.1(2) 3_755 .
O1 P3 O2 98.1(2) . .
O6 P4 O7 121.3(2) . 3_655
O6 P4 O12 106.8(3) . 4_466
O7 P4 O12 111.1(3) 3_655 4_466
O6 P4 O9 110.2(3) . 2_745
O7 P4 O9 105.9(3) 3_655 2_745
O12 P4 O9 99.6(2) 4_466 2_745
O14 P5 O13 123.1(2) 2_754 4_565
O14 P5 O3 106.3(3) 2_754 2_754
O13 P5 O3 110.4(3) 4_565 2_754
O14 P5 O10 109.2(3) 2_754 .
O13 P5 O10 105.5(3) 4_565 .
O3 P5 O10 100.1(2) 2_754 .
P1 O1 P3 132.3(4) . .
P2 O2 P3 131.9(4) . .
P2 O3 P5 134.6(3) 4_565 2_744
P3 O4 Gd1 129.64(16) . .
P1 O5 Gd1 164.4(3) 3_765 .
P4 O6 Gd1 148.7(3) . .
P4 O7 Gd1 149.0(3) 3_655 .
P2 O8 Gd1 162.1(3) 3_765 .
P2 O9 P4 141.3(3) . 2_755
P1 O10 P5 134.7(3) . .
P3 O11 Gd1 174.5(2) 3_755 .
P1 O12 P4 141.5(3) . 4_665
P5 O13 Gd1 147.8(3) 4_566 .
P5 O14 Gd1 148.0(3) 2_744 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O14 2.345(4) .
Gd1 O13 2.363(4) .
Gd1 O6 2.366(4) .
Gd1 O7 2.383(5) .
Gd1 O11 2.435(4) .
Gd1 O8 2.442(4) .
Gd1 O4 2.469(3) .
Gd1 O5 2.469(4) .
P1 O5 1.456(4) 3_765
P1 O12 1.549(5) .
P1 O10 1.559(5) .
P1 O1 1.564(4) .
P2 O8 1.472(4) 3_765
P2 O3 1.554(5) 4_566
P2 O9 1.555(4) .
P2 O2 1.566(4) .
P3 O4 1.474(4) .
P3 O11 1.476(4) 3_755
P3 O1 1.613(5) .
P3 O2 1.624(5) .
P4 O6 1.463(4) .
P4 O7 1.476(5) 3_655
P4 O12 1.609(5) 4_466
P4 O9 1.618(5) 2_745
P5 O14 1.472(5) 2_754
P5 O13 1.472(5) 4_565
P5 O3 1.597(5) 2_754
P5 O10 1.600(5) .
O3 P2 1.554(5) 4_565
O3 P5 1.597(5) 2_744
O5 P1 1.456(4) 3_765
O7 P4 1.476(5) 3_655
O8 P2 1.472(4) 3_765
O9 P4 1.618(5) 2_755
O11 P3 1.476(4) 3_755
O12 P4 1.609(5) 4_665
O13 P5 1.472(5) 4_566
O14 P5 1.472(5) 2_744

_cod_database_fobs_code 1560906
