#------------------------------------------------------------------------------
#$Date: 2021-03-08 12:06:17 +0200 (Mon, 08 Mar 2021) $
#$Revision: 262874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560931.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_1560931
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           53
_space_group_name_Hall           '-P 2ac 2'
_space_group_name_H-M_alt        'P m n a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m n a'
_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
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.878(3)
_cell_length_b                   8.7780(18)
_cell_length_c                   8.9250(18)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    480(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1008.9(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      480(2)
_diffrn_measured_fraction_theta_full 0.830
_diffrn_measured_fraction_theta_max 0.830
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3625
_diffrn_reflns_theta_full        30.80
_diffrn_reflns_theta_max         30.80
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.456
_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    3.529
_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         1.565
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.0146(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   1.163
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0287
_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)+(0.0470P)²+1.8891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                1367
_reflns_number_total             1375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd480i2-3a.cif
_cod_data_source_block           2gd480i2-3a
_cod_original_sg_symbol_H-M      Pmna
_cod_database_code               1560931
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x-1/2, -y, z-1/2'
'-x, y, z'
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 0.5000 0.22301(3) 0.18983(2) 0.01053(14) Uani 1 2 d S . .
P1 P 0.66486(7) -0.26333(10) 0.45115(11) 0.0113(2) Uani 1 1 d . . .
P2 P 0.79807(9) 0.0000 0.5000 0.0122(2) Uani 1 2 d S . .
P3 P 0.5000 -0.18529(14) 0.24490(13) 0.0109(2) Uani 1 2 d S . .
P4 P 0.82751(9) -0.5000 0.5000 0.0108(2) Uani 1 2 d S . .
O1 O 0.5942(3) -0.2849(3) 0.3117(3) 0.0192(7) Uani 1 1 d . . .
O2 O 0.5000 -0.0308(5) 0.3117(4) 0.0188(8) Uani 1 2 d S . .
O3 O 0.6132(3) 0.2724(3) 0.4042(4) 0.0256(7) Uani 1 1 d . . .
O4 O 0.8827(2) -0.5809(3) 0.3812(3) 0.0210(5) Uani 1 1 d . . .
O5 O 0.8516(2) 0.0875(3) 0.3832(3) 0.0224(5) Uani 1 1 d . . .
O6 O 0.5000 -0.2098(5) 0.0822(5) 0.0241(9) Uani 1 2 d S . .
O7 O 0.7472(2) -0.3875(3) 0.4176(3) 0.0242(6) Uani 1 1 d . . .
O8 O 0.7193(2) -0.1095(3) 0.4139(3) 0.0263(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
O5 Gd1 O5 109.26(14) 6_556 3_655
O5 Gd1 O4 144.30(10) 6_556 3_665
O5 Gd1 O4 76.99(10) 3_655 3_665
O5 Gd1 O4 76.99(10) 6_556 6_566
O5 Gd1 O4 144.30(10) 3_655 6_566
O4 Gd1 O4 78.97(14) 3_665 6_566
O5 Gd1 O6 72.42(9) 6_556 5_655
O5 Gd1 O6 72.42(9) 3_655 5_655
O4 Gd1 O6 76.59(10) 3_665 5_655
O4 Gd1 O6 76.59(10) 6_566 5_655
O5 Gd1 O3 142.57(11) 6_556 .
O5 Gd1 O3 79.72(11) 3_655 .
O4 Gd1 O3 72.61(10) 3_665 .
O4 Gd1 O3 117.36(10) 6_566 .
O6 Gd1 O3 142.23(9) 5_655 .
O5 Gd1 O3 79.72(11) 6_556 8_655
O5 Gd1 O3 142.57(11) 3_655 8_655
O4 Gd1 O3 117.36(10) 3_665 8_655
O4 Gd1 O3 72.61(10) 6_566 8_655
O6 Gd1 O3 142.23(9) 5_655 8_655
O3 Gd1 O3 73.21(17) . 8_655
O5 Gd1 O2 70.48(8) 6_556 .
O5 Gd1 O2 70.48(8) 3_655 .
O4 Gd1 O2 140.16(7) 3_665 .
O4 Gd1 O2 140.16(7) 6_566 .
O6 Gd1 O2 113.29(13) 5_655 .
O3 Gd1 O2 79.39(9) . .
O3 Gd1 O2 79.39(9) 8_655 .
O3 P1 O7 116.50(17) 4_556 .
O3 P1 O1 115.9(2) 4_556 .
O7 P1 O1 99.20(16) . .
O3 P1 O8 116.28(18) 4_556 .
O7 P1 O8 105.10(19) . .
O1 P1 O8 101.46(16) . .
O5 P2 O5 123.9(2) 4_556 .
O5 P2 O8 109.00(16) 4_556 .
O5 P2 O8 105.79(15) . .
O5 P2 O8 105.79(15) 4_556 4_556
O5 P2 O8 109.00(16) . 4_556
O8 P2 O8 101.0(3) . 4_556
O6 P3 O2 122.2(2) . .
O6 P3 O1 106.66(15) . 8_655
O2 P3 O1 110.37(13) . 8_655
O6 P3 O1 106.66(15) . .
O2 P3 O1 110.37(13) . .
O1 P3 O1 97.8(3) 8_655 .
O4 P4 O4 121.8(2) 4_546 .
O4 P4 O7 106.22(15) 4_546 4_546
O4 P4 O7 110.27(16) . 4_546
O4 P4 O7 110.27(16) 4_546 .
O4 P4 O7 106.22(15) . .
O7 P4 O7 99.9(2) 4_546 .
P1 O1 P3 132.22(19) . .
P3 O2 Gd1 130.25(19) . .
P1 O3 Gd1 163.3(2) 4_556 .
P4 O4 Gd1 148.75(17) . 6_646
P2 O5 Gd1 147.85(18) . 6_656
P3 O6 Gd1 174.3(3) . 5_655
P1 O7 P4 141.6(2) . .
P1 O8 P2 134.94(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O5 2.344(3) 6_556
Gd1 O5 2.344(3) 3_655
Gd1 O4 2.376(3) 3_665
Gd1 O4 2.376(3) 6_566
Gd1 O6 2.431(5) 5_655
Gd1 O3 2.444(3) .
Gd1 O3 2.444(3) 8_655
Gd1 O2 2.479(4) .
P1 O3 1.455(3) 4_556
P1 O7 1.550(3) .
P1 O1 1.553(3) .
P1 O8 1.557(3) .
P2 O5 1.467(3) 4_556
P2 O5 1.467(3) .
P2 O8 1.594(3) .
P2 O8 1.594(3) 4_556
P3 O6 1.468(4) .
P3 O2 1.481(4) .
P3 O1 1.610(3) 8_655
P3 O1 1.610(3) .
P4 O4 1.461(3) 4_546
P4 O4 1.461(3) .
P4 O7 1.608(3) 4_546
P4 O7 1.608(3) .
O3 P1 1.455(3) 4_556
O4 Gd1 2.376(3) 6_646
O5 Gd1 2.344(3) 6_656
O6 Gd1 2.431(5) 5_655

_cod_database_fobs_code 1560931
