#------------------------------------------------------------------------------
#$Date: 2021-03-08 10:14:27 +0200 (Mon, 08 Mar 2021) $
#$Revision: 262823 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/08/1560886.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_1560886
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                   8.7180(17)
_cell_length_b                   8.9242(18)
_cell_length_c                   12.961(3)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    370(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1008.4(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      370(2)
_diffrn_measured_fraction_theta_full 0.767
_diffrn_measured_fraction_theta_max 0.767
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0264
_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            4016
_diffrn_reflns_theta_full        31.18
_diffrn_reflns_theta_max         31.18
_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    7.459
_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    3.531
_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         1.448
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       0.0163(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0383
_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)+(0.0751P)²+1.9555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                2457
_reflns_number_total             2503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd370i2-3a.cif
_cod_data_source_block           2gd370i2-3a
_cod_original_cell_volume        1008.4(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560886
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 0.72283(2) 0.19009(2) 0.000968(19) 0.00871(14) Uani 1 1 d . . .
P1 P 0.24323(15) 0.45264(14) -0.16515(9) 0.0092(3) Uani 1 1 d . . .
P2 P 0.22971(16) 0.44917(13) 0.16456(9) 0.0089(2) Uani 1 1 d . . .
P3 P 0.31509(15) 0.24492(13) 0.00000(10) 0.0094(2) Uani 1 1 d . . .
P4 P 0.50579(17) 0.50399(15) -0.29771(9) 0.0101(2) Uani 1 1 d . . .
P5 P 1.00456(16) -0.00225(14) 0.17218(9) 0.0086(2) Uani 1 1 d . . .
O1 O 0.2089(6) 0.3128(4) 0.0900(3) 0.0140(8) Uani 1 1 d . . .
O2 O 0.2207(6) 0.3100(4) -0.0975(3) 0.0150(8) Uani 1 1 d . . .
O3 O 0.4694(5) 0.3128(4) 0.0044(4) 0.0160(8) Uani 1 1 d . . .
O4 O 0.9180(5) 0.1166(4) 0.1204(3) 0.0175(8) Uani 1 1 d . . .
O5 O 0.7695(6) 0.4042(5) -0.1146(3) 0.0213(8) Uani 1 1 d . . .
O6 O 0.1281(5) 0.4196(4) -0.2544(3) 0.0161(8) Uani 1 1 d . . .
O7 O 0.6231(5) 0.5952(5) -0.2255(3) 0.0188(8) Uani 1 1 d . . .
O8 O 0.4036(5) 0.4234(5) -0.2124(3) 0.0188(8) Uani 1 1 d . . .
O9 O 0.0965(5) 0.4166(4) 0.2408(3) 0.0168(8) Uani 1 1 d . . .
O10 O 0.9204(5) 0.1222(4) -0.1140(3) 0.0158(7) Uani 1 1 d . . .
O11 O 0.7760(6) 0.4049(5) 0.1108(3) 0.0195(8) Uani 1 1 d . . .
O12 O 0.7100(5) -0.0819(5) -0.0001(3) 0.0190(8) Uani 1 1 d . . .
O13 O 0.5888(5) 0.1166(5) 0.1491(3) 0.0189(8) Uani 1 1 d . . .
O14 O 0.4142(5) 0.6182(5) -0.3524(3) 0.0176(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
O13 Gd1 O14 109.94(14) . 2_644
O13 Gd1 O10 144.22(15) . .
O14 Gd1 O10 77.50(14) 2_644 .
O13 Gd1 O4 75.38(15) . .
O14 Gd1 O4 144.61(15) 2_644 .
O10 Gd1 O4 79.56(13) . .
O13 Gd1 O12 72.64(14) . .
O14 Gd1 O12 72.54(14) 2_644 .
O10 Gd1 O12 76.90(13) . .
O4 Gd1 O12 76.26(14) . .
O13 Gd1 O11 80.56(15) . .
O14 Gd1 O11 142.19(15) 2_644 .
O10 Gd1 O11 115.67(15) . .
O4 Gd1 O11 72.64(14) . .
O12 Gd1 O11 143.06(14) . .
O13 Gd1 O5 143.01(15) . .
O14 Gd1 O5 78.34(15) 2_644 .
O10 Gd1 O5 72.19(14) . .
O4 Gd1 O5 119.27(15) . .
O12 Gd1 O5 141.23(14) . .
O11 Gd1 O5 73.31(16) . .
O13 Gd1 O3 70.28(15) . .
O14 Gd1 O3 71.41(14) 2_644 .
O10 Gd1 O3 141.27(15) . .
O4 Gd1 O3 138.37(15) . .
O12 Gd1 O3 113.72(13) . .
O11 Gd1 O3 79.08(15) . .
O5 Gd1 O3 79.30(15) . .
O11 P1 O8 116.1(3) 3_665 .
O11 P1 O2 115.1(3) 3_665 .
O8 P1 O2 101.4(3) . .
O11 P1 O6 116.6(2) 3_665 .
O8 P1 O6 104.8(2) . .
O2 P1 O6 100.5(2) . .
O5 P2 O9 117.0(3) 3_665 .
O5 P2 O7 116.6(3) 3_665 3_665
O9 P2 O7 104.2(2) . 3_665
O5 P2 O1 115.1(3) 3_665 .
O9 P2 O1 99.3(2) . .
O7 P2 O1 102.2(2) 3_665 .
O12 P3 O3 122.8(2) 3_655 .
O12 P3 O1 106.6(2) 3_655 .
O3 P3 O1 110.0(2) . .
O12 P3 O2 106.3(2) 3_655 .
O3 P3 O2 110.3(2) . .
O1 P3 O2 98.0(2) . .
O13 P4 O14 123.2(2) 4_565 .
O13 P4 O8 105.7(2) 4_565 .
O14 P4 O8 110.0(2) . .
O13 P4 O7 109.3(2) 4_565 .
O14 P4 O7 105.9(2) . .
O8 P4 O7 100.4(2) . .
O10 P5 O4 121.6(2) 3_755 .
O10 P5 O9 106.1(2) 3_755 2_645
O4 P5 O9 111.5(2) . 2_645
O10 P5 O6 109.9(2) 3_755 4_666
O4 P5 O6 106.4(2) . 4_666
O9 P5 O6 99.1(2) 2_645 4_666
P2 O1 P3 132.4(3) . .
P1 O2 P3 132.0(3) . .
P3 O3 Gd1 129.32(18) . .
P5 O4 Gd1 149.5(3) . .
P2 O5 Gd1 165.1(3) 3_665 .
P1 O6 P5 141.2(3) . 4_465
P2 O7 P4 133.7(3) 3_665 .
P1 O8 P4 134.8(3) . .
P2 O9 P5 140.7(3) . 2_655
P5 O10 Gd1 147.2(2) 3_755 .
P1 O11 Gd1 160.8(3) 3_665 .
P3 O12 Gd1 174.1(3) 3_655 .
P4 O13 Gd1 146.7(3) 4_566 .
P4 O14 Gd1 148.8(3) . 2_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O13 2.342(4) .
Gd1 O14 2.355(4) 2_644
Gd1 O10 2.357(4) .
Gd1 O4 2.392(4) .
Gd1 O12 2.430(4) .
Gd1 O11 2.433(4) .
Gd1 O5 2.461(4) .
Gd1 O3 2.466(4) .
P1 O11 1.463(4) 3_665
P1 O8 1.548(4) .
P1 O2 1.558(4) .
P1 O6 1.560(4) .
P2 O5 1.460(4) 3_665
P2 O9 1.553(4) .
P2 O7 1.558(4) 3_665
P2 O1 1.564(4) .
P3 O12 1.472(4) 3_655
P3 O3 1.476(4) .
P3 O1 1.608(5) .
P3 O2 1.616(5) .
P4 O13 1.468(4) 4_565
P4 O14 1.476(4) .
P4 O8 1.592(4) .
P4 O7 1.607(4) .
P5 O10 1.463(4) 3_755
P5 O4 1.464(4) .
P5 O9 1.604(4) 2_645
P5 O6 1.616(4) 4_666
O5 P2 1.460(4) 3_665
O6 P5 1.616(4) 4_465
O7 P2 1.558(4) 3_665
O9 P5 1.604(4) 2_655
O10 P5 1.463(4) 3_755
O11 P1 1.463(4) 3_665
O12 P3 1.472(4) 3_655
O13 P4 1.468(4) 4_566
O14 Gd1 2.355(4) 2_654

_cod_database_fobs_code 1560886
