#------------------------------------------------------------------------------
#$Date: 2021-03-08 11:47:37 +0200 (Mon, 08 Mar 2021) $
#$Revision: 262866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560923.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_1560923
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                   8.6980(17)
_cell_length_b                   8.9480(18)
_cell_length_c                   12.980(3)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    460(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1010.2(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      460(2)
_diffrn_measured_fraction_theta_full 0.805
_diffrn_measured_fraction_theta_max 0.805
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       6
_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            4055
_diffrn_reflns_theta_full        30.77
_diffrn_reflns_theta_max         30.77
_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    7.446
_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    3.525
_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         1.293
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       0.0141(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0253
_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)+(0.0387P)²+1.7219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                2505
_reflns_number_total             2542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd460i3-2bmono.cif
_cod_data_source_block           2gd460i3-2b
_cod_original_cell_volume        1010.2(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560923
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 0.722964(17) 0.189830(15) 0.49981(3) 0.01048(9) Uani 1 1 d . . .
P1 P 0.2363(3) 0.45123(15) 0.33488(11) 0.0099(4) Uani 1 1 d . . .
P2 P 0.2369(4) 0.45066(16) 0.66461(12) 0.0128(5) Uani 1 1 d . . .
P3 P 0.31501(10) 0.24498(9) 0.49938(17) 0.01092(16) Uani 1 1 d . . .
P4 P 0.5037(3) 0.5023(3) 0.79799(7) 0.01172(18) Uani 1 1 d . . .
P5 P 1.0003(3) 0.0007(3) 0.67236(6) 0.01072(15) Uani 1 1 d . . .
O1 O 0.4690(3) 0.3117(3) 0.4996(5) 0.0194(5) Uani 1 1 d . . .
O2 O 0.7099(4) -0.0827(3) 0.4976(4) 0.0246(7) Uani 1 1 d . . .
O3 O 0.2124(14) 0.3108(4) 0.4047(3) 0.0173(13) Uani 1 1 d . . .
O4 O 0.2179(13) 0.3126(5) 0.5926(4) 0.0215(11) Uani 1 1 d . . .
O5 O 0.7802(11) 0.4017(5) 0.3887(3) 0.0243(11) Uani 1 1 d . . .
O6 O 0.9208(7) 0.1230(5) 0.6194(4) 0.0169(11) Uani 1 1 d . . .
O7 O 0.9169(8) 0.1147(6) 0.3857(4) 0.0234(13) Uani 1 1 d . . .
O8 O 0.7655(9) 0.4077(5) 0.6142(4) 0.0238(11) Uani 1 1 d . . .
O9 O 0.3954(9) 0.4211(7) 0.7147(5) 0.0242(12) Uani 1 1 d . . .
O10 O 0.1180(10) 0.4183(6) 0.2516(4) 0.0229(12) Uani 1 1 d . . .
O11 O 0.6147(8) 0.5933(7) 0.7233(5) 0.0234(12) Uani 1 1 d . . .
O12 O 0.5899(7) 0.1171(7) 0.6507(4) 0.0247(14) Uani 1 1 d . . .
O13 O 0.5841(8) 0.1167(6) 0.3541(4) 0.0215(13) Uani 1 1 d . . .
O14 O 0.1075(9) 0.4167(7) 0.7464(5) 0.0234(12) 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 O7 77.3(2) . .
O13 Gd1 O12 109.88(12) . .
O7 Gd1 O12 142.8(2) . .
O13 Gd1 O6 145.7(2) . .
O7 Gd1 O6 79.68(11) . .
O12 Gd1 O6 75.3(2) . .
O13 Gd1 O5 81.0(2) . .
O7 Gd1 O5 72.6(2) . .
O12 Gd1 O5 143.60(19) . .
O6 Gd1 O5 115.6(2) . .
O13 Gd1 O2 71.75(18) . .
O7 Gd1 O2 74.90(17) . .
O12 Gd1 O2 73.27(18) . .
O6 Gd1 O2 77.97(16) . .
O5 Gd1 O2 141.33(17) . .
O13 Gd1 O1 70.1(2) . .
O7 Gd1 O1 140.5(2) . .
O12 Gd1 O1 71.6(2) . .
O6 Gd1 O1 139.1(2) . .
O5 Gd1 O1 80.7(2) . .
O2 Gd1 O1 113.61(10) . .
O13 Gd1 O8 141.4(2) . .
O7 Gd1 O8 119.8(2) . .
O12 Gd1 O8 78.1(2) . .
O6 Gd1 O8 72.6(2) . .
O5 Gd1 O8 73.23(13) . .
O2 Gd1 O8 143.12(18) . .
O1 Gd1 O8 77.7(2) . .
O8 P1 O10 119.6(4) 3_666 .
O8 P1 O11 117.5(4) 3_666 3_666
O10 P1 O11 99.7(4) . 3_666
O8 P1 O3 116.2(3) 3_666 .
O10 P1 O3 99.6(4) . .
O11 P1 O3 100.7(5) 3_666 .
O5 P2 O9 115.7(5) 3_666 .
O5 P2 O4 114.3(3) 3_666 .
O9 P2 O4 102.2(4) . .
O5 P2 O14 114.2(4) 3_666 .
O9 P2 O14 108.6(4) . .
O4 P2 O14 100.1(4) . .
O1 P3 O2 122.49(17) . 3_656
O1 P3 O4 109.1(4) . .
O2 P3 O4 106.0(3) 3_656 .
O1 P3 O3 110.8(4) . .
O2 P3 O3 107.3(3) 3_656 .
O4 P3 O3 98.37(17) . .
O13 P4 O12 123.10(18) 4_566 2_656
O13 P4 O11 112.6(4) 4_566 .
O12 P4 O11 104.7(3) 2_656 .
O13 P4 O9 106.6(3) 4_566 .
O12 P4 O9 107.2(4) 2_656 .
O11 P4 O9 100.2(2) . .
O6 P5 O7 121.08(18) . 3_756
O6 P5 O14 112.6(4) . 2_646
O7 P5 O14 107.2(3) 3_756 2_646
O6 P5 O10 105.1(3) . 4_666
O7 P5 O10 109.3(4) 3_756 4_666
O14 P5 O10 99.34(18) 2_646 4_666
P3 O1 Gd1 129.72(14) . .
P3 O2 Gd1 173.8(2) 3_656 .
P1 O3 P3 131.0(6) . .
P2 O4 P3 134.4(6) . .
P2 O5 Gd1 160.1(5) 3_666 .
P5 O6 Gd1 146.1(3) . .
P5 O7 Gd1 151.6(4) 3_756 .
P1 O8 Gd1 166.7(4) 3_666 .
P2 O9 P4 136.7(4) . .
P1 O10 P5 142.3(4) . 4_465
P1 O11 P4 132.2(4) 3_666 .
P4 O12 Gd1 146.9(3) 2_646 .
P4 O13 Gd1 148.3(3) 4_565 .
P2 O14 P5 140.5(4) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O13 2.337(5) .
Gd1 O7 2.344(6) .
Gd1 O12 2.367(5) .
Gd1 O6 2.393(6) .
Gd1 O5 2.433(4) .
Gd1 O2 2.442(3) .
Gd1 O1 2.463(3) .
Gd1 O8 2.478(4) .
P1 O8 1.425(4) 3_666
P1 O10 1.522(7) .
P1 O11 1.552(7) 3_666
P1 O3 1.563(4) .
P2 O5 1.499(4) 3_666
P2 O9 1.547(8) .
P2 O4 1.558(5) .
P2 O14 1.577(7) .
P3 O1 1.466(3) .
P3 O2 1.469(3) 3_656
P3 O4 1.595(7) .
P3 O3 1.629(7) .
P4 O13 1.467(5) 4_566
P4 O12 1.470(6) 2_656
P4 O11 1.592(7) .
P4 O9 1.607(7) .
P5 O6 1.467(5) .
P5 O7 1.467(6) 3_756
P5 O14 1.598(7) 2_646
P5 O10 1.622(7) 4_666
O2 P3 1.469(3) 3_656
O5 P2 1.499(4) 3_666
O7 P5 1.467(6) 3_756
O8 P1 1.425(4) 3_666
O10 P5 1.622(7) 4_465
O11 P1 1.552(7) 3_666
O12 P4 1.470(6) 2_646
O13 P4 1.467(5) 4_565
O14 P5 1.598(7) 2_656

_cod_database_fobs_code 1560923
