#------------------------------------------------------------------------------
#$Date: 2021-03-08 10:21:05 +0200 (Mon, 08 Mar 2021) $
#$Revision: 262826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/08/1560889.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_1560889
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                   8.7500(17)
_cell_length_b                   8.9240(18)
_cell_length_c                   12.979(3)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    380(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1013.5(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      380(2)
_diffrn_measured_fraction_theta_full 0.811
_diffrn_measured_fraction_theta_max 0.811
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0278
_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            4069
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_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    7.422
_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    3.514
_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         1.095
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       0.0150(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   1.148
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0404
_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)+(0.0816P)²+0.9616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                2464
_reflns_number_total             2531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd380d-2b.cif
_cod_data_source_block           2gd380d-2b
_cod_original_cell_volume        1013.5(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560889
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 0.22289(3) 0.19007(2) 0.50089(2) 0.00894(15) Uani 1 1 d . . .
P1 P -0.26953(17) 0.44949(14) 0.66445(9) 0.0094(3) Uani 1 1 d . . .
P2 P -0.25741(16) 0.45248(14) 0.33488(9) 0.0095(3) Uani 1 1 d . . .
P3 P -0.18512(15) 0.24495(13) 0.49994(10) 0.0093(2) Uani 1 1 d . . .
P4 P 0.50445(17) -0.00227(15) 0.67238(9) 0.0091(2) Uani 1 1 d . . .
P5 P -0.00530(17) 0.49627(16) 0.79780(9) 0.0100(2) Uani 1 1 d . . .
O1 O -0.2801(7) 0.3099(4) 0.4028(4) 0.0150(9) Uani 1 1 d . . .
O2 O -0.0307(5) 0.3125(4) 0.5034(4) 0.0170(8) Uani 1 1 d . . .
O3 O -0.2924(6) 0.3134(4) 0.5906(3) 0.0152(9) Uani 1 1 d . . .
O4 O 0.2771(6) 0.4049(5) 0.6116(3) 0.0219(9) Uani 1 1 d . . .
O5 O 0.4182(5) 0.1166(5) 0.6203(3) 0.0181(8) Uani 1 1 d . . .
O6 O -0.4018(5) 0.4175(5) 0.7413(3) 0.0187(8) Uani 1 1 d . . .
O7 O 0.2688(6) 0.4044(5) 0.3850(3) 0.0217(9) Uani 1 1 d . . .
O8 O 0.2087(5) -0.0814(5) 0.4993(3) 0.0210(9) Uani 1 1 d . . .
O9 O -0.1222(5) 0.4055(5) 0.7259(3) 0.0186(8) Uani 1 1 d . . .
O10 O 0.4201(5) 0.1221(5) 0.3859(3) 0.0176(8) Uani 1 1 d . . .
O11 O -0.3728(5) 0.4184(5) 0.2463(3) 0.0175(8) Uani 1 1 d . . .
O12 O -0.0967(5) 0.4230(5) 0.2877(3) 0.0196(9) Uani 1 1 d . . .
O13 O 0.0887(5) 0.1161(5) 0.6487(3) 0.0193(8) Uani 1 1 d . . .
O14 O 0.0851(5) 0.3821(5) 0.8517(3) 0.0191(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 O10 144.22(16) . .
O13 Gd1 O14 109.70(14) . 4_565
O10 Gd1 O14 77.61(16) . 4_565
O13 Gd1 O5 75.60(16) . .
O10 Gd1 O5 79.49(14) . .
O14 Gd1 O5 144.68(16) 4_565 .
O13 Gd1 O8 72.54(15) . .
O10 Gd1 O8 77.03(15) . .
O14 Gd1 O8 72.28(14) 4_565 .
O5 Gd1 O8 76.63(15) . .
O13 Gd1 O4 80.62(16) . .
O10 Gd1 O4 115.58(17) . .
O14 Gd1 O4 142.44(15) 4_565 .
O5 Gd1 O4 72.31(15) . .
O8 Gd1 O4 143.02(15) . .
O13 Gd1 O7 143.05(16) . .
O10 Gd1 O7 72.22(15) . .
O14 Gd1 O7 78.20(16) 4_565 .
O5 Gd1 O7 119.35(16) . .
O8 Gd1 O7 141.05(15) . .
O4 Gd1 O7 73.64(17) . .
O13 Gd1 O2 70.37(15) . .
O10 Gd1 O2 141.03(16) . .
O14 Gd1 O2 71.01(15) 4_565 .
O5 Gd1 O2 138.71(16) . .
O8 Gd1 O2 113.29(13) . .
O4 Gd1 O2 79.61(16) . .
O7 Gd1 O2 79.14(15) . .
O7 P1 O6 116.9(3) 3_566 .
O7 P1 O3 115.3(3) 3_566 .
O6 P1 O3 98.9(3) . .
O7 P1 O9 116.5(3) 3_566 .
O6 P1 O9 103.9(3) . .
O3 P1 O9 102.9(3) . .
O4 P2 O12 116.2(3) 3_566 .
O4 P2 O11 116.4(3) 3_566 .
O12 P2 O11 105.2(3) . .
O4 P2 O1 115.3(3) 3_566 .
O12 P2 O1 101.5(3) . .
O11 P2 O1 100.1(3) . .
O8 P3 O2 122.1(2) 3_556 .
O8 P3 O1 106.8(2) 3_556 .
O2 P3 O1 110.3(3) . .
O8 P3 O3 106.6(2) 3_556 .
O2 P3 O3 110.6(3) . .
O1 P3 O3 97.6(3) . .
O5 P4 O10 121.4(2) . 3_656
O5 P4 O6 110.9(3) . 2_546
O10 P4 O6 106.6(2) 3_656 2_546
O5 P4 O11 106.2(2) . 4_666
O10 P4 O11 110.1(3) 3_656 4_666
O6 P4 O11 99.4(2) 2_546 4_666
O14 P5 O13 123.2(2) . 2_556
O14 P5 O12 110.1(2) . 3_566
O13 P5 O12 106.2(3) 2_556 3_566
O14 P5 O9 105.7(2) . .
O13 P5 O9 109.0(3) 2_556 .
O12 P5 O9 100.4(2) 3_566 .
P2 O1 P3 131.9(3) . .
P3 O2 Gd1 129.69(19) . .
P1 O3 P3 131.5(3) . .
P2 O4 Gd1 160.3(3) 3_566 .
P4 O5 Gd1 149.6(3) . .
P1 O6 P4 141.5(3) . 2_556
P1 O7 Gd1 165.0(3) 3_566 .
P3 O8 Gd1 174.8(3) 3_556 .
P1 O9 P5 134.0(3) . .
P4 O10 Gd1 147.4(3) 3_656 .
P2 O11 P4 140.7(3) . 4_465
P2 O12 P5 134.7(3) . 3_566
P5 O13 Gd1 147.2(3) 2_546 .
P5 O14 Gd1 148.5(3) . 4_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O13 2.344(4) .
Gd1 O10 2.361(4) .
Gd1 O14 2.370(4) 4_565
Gd1 O5 2.398(4) .
Gd1 O8 2.426(5) .
Gd1 O4 2.443(4) .
Gd1 O7 2.466(4) .
Gd1 O2 2.474(4) .
P1 O7 1.454(4) 3_566
P1 O6 1.554(4) .
P1 O3 1.560(4) .
P1 O9 1.566(4) .
P2 O4 1.460(4) 3_566
P2 O12 1.556(4) .
P2 O11 1.560(4) .
P2 O1 1.561(4) .
P3 O8 1.474(4) 3_556
P3 O2 1.480(4) .
P3 O1 1.617(5) .
P3 O3 1.625(5) .
P4 O5 1.467(4) .
P4 O10 1.467(4) 3_656
P4 O6 1.605(4) 2_546
P4 O11 1.623(4) 4_666
P5 O14 1.468(4) .
P5 O13 1.469(4) 2_556
P5 O12 1.596(4) 3_566
P5 O9 1.604(4) .
O4 P2 1.460(4) 3_566
O6 P4 1.605(4) 2_556
O7 P1 1.454(4) 3_566
O8 P3 1.474(4) 3_556
O10 P4 1.467(4) 3_656
O11 P4 1.623(4) 4_465
O12 P5 1.596(4) 3_566
O13 P5 1.469(4) 2_546
O14 Gd1 2.370(4) 4_566

_cod_database_fobs_code 1560889
