#------------------------------------------------------------------------------
#$Date: 2021-03-08 12:01:19 +0200 (Mon, 08 Mar 2021) $
#$Revision: 262872 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560929.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_1560929
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                   8.7080(17)
_cell_length_b                   8.9560(18)
_cell_length_c                   13.000(3)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    480(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1013.9(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 0.819
_diffrn_measured_fraction_theta_max 0.819
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0232
_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            4173
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         30.63
_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    7.419
_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    3.512
_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         1.491
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.0136(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   1.105
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0250
_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)+(0.0421P)²+0.8287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                2502
_reflns_number_total             2566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd480d-4bmono.cif
_cod_data_source_block           2gd480d-4b
_cod_original_cell_volume        1013.9(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560929
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 0.722968(17) 0.189788(15) 0.49979(3) 0.01056(9) Uani 1 1 d . . .
P1 P 0.2355(3) 0.45102(14) 0.66496(11) 0.0122(4) Uani 1 1 d . . .
P2 P 0.2376(3) 0.45100(15) 0.33523(10) 0.0106(4) Uani 1 1 d . . .
P3 P 0.31494(10) 0.24505(8) 0.50088(16) 0.01096(15) Uani 1 1 d . . .
P4 P 0.9986(3) -0.0001(2) 0.32755(6) 0.01086(16) Uani 1 1 d . . .
P5 P 0.4968(3) -0.0021(3) 0.70181(6) 0.01189(16) Uani 1 1 d . . .
O1 O 0.2107(13) 0.3127(4) 0.5941(4) 0.0256(15) Uani 1 1 d . . .
O2 O 0.2184(11) 0.3102(4) 0.4062(3) 0.0143(10) Uani 1 1 d . . .
O3 O 0.7100(3) -0.0826(3) 0.5021(4) 0.0242(6) Uani 1 1 d . . .
O4 O 0.4696(3) 0.3117(2) 0.5003(4) 0.0201(7) Uani 1 1 d . . .
O5 O 0.9173(7) 0.1168(5) 0.3866(3) 0.0213(11) Uani 1 1 d . . .
O6 O 0.9207(7) 0.1213(5) 0.6206(4) 0.0188(11) Uani 1 1 d . . .
O7 O 0.7730(9) 0.4035(5) 0.6130(4) 0.0274(12) Uani 1 1 d . . .
O8 O 0.1090(10) 0.4125(6) 0.7459(4) 0.0265(14) Uani 1 1 d . . .
O9 O 0.5851(9) 0.1235(6) 0.6517(4) 0.0267(13) Uani 1 1 d . . .
O10 O 0.3941(7) 0.4186(6) 0.7153(4) 0.0210(11) Uani 1 1 d . . .
O11 O 0.7718(10) 0.4053(4) 0.3869(3) 0.0251(12) Uani 1 1 d . . .
O12 O 0.5890(8) 0.1113(5) 0.3550(3) 0.0180(10) Uani 1 1 d . . .
O13 O 0.1159(9) 0.4228(5) 0.2513(4) 0.0207(11) Uani 1 1 d . . .
O14 O 0.3855(9) 0.4094(6) 0.2768(5) 0.0282(14) 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
O12 Gd1 O5 76.6(2) . .
O12 Gd1 O9 110.04(11) . .
O5 Gd1 O9 144.7(2) . .
O12 Gd1 O6 144.1(2) . .
O5 Gd1 O6 79.73(10) . .
O9 Gd1 O6 75.9(2) . .
O12 Gd1 O3 71.61(16) . .
O5 Gd1 O3 76.23(15) . .
O9 Gd1 O3 73.62(16) . .
O6 Gd1 O3 76.74(15) . .
O12 Gd1 O7 144.22(18) . .
O5 Gd1 O7 117.9(2) . .
O9 Gd1 O7 77.68(19) . .
O6 Gd1 O7 71.39(18) . .
O3 Gd1 O7 141.25(16) . .
O12 Gd1 O11 80.85(17) . .
O5 Gd1 O11 73.7(2) . .
O9 Gd1 O11 140.8(2) . .
O6 Gd1 O11 117.7(2) . .
O3 Gd1 O11 142.99(15) . .
O7 Gd1 O11 73.47(12) . .
O12 Gd1 O4 71.7(2) . .
O5 Gd1 O4 140.82(19) . .
O9 Gd1 O4 69.9(2) . .
O6 Gd1 O4 138.71(19) . .
O3 Gd1 O4 113.66(9) . .
O7 Gd1 O4 79.13(19) . .
O11 Gd1 O4 79.0(2) . .
O11 P1 O10 113.5(4) 3_666 .
O11 P1 O1 115.1(3) 3_666 .
O10 P1 O1 102.9(4) . .
O11 P1 O8 118.5(4) 3_666 .
O10 P1 O8 107.5(3) . .
O1 P1 O8 97.2(4) . .
O7 P2 O14 119.5(4) 3_666 .
O7 P2 O13 115.3(3) 3_666 .
O14 P2 O13 100.7(3) . .
O7 P2 O2 115.9(3) 3_666 .
O14 P2 O2 100.6(4) . .
O13 P2 O2 102.2(4) . .
O3 P3 O4 122.36(15) 3_656 .
O3 P3 O2 105.2(2) 3_656 .
O4 P3 O2 109.2(3) . .
O3 P3 O1 107.7(3) 3_656 .
O4 P3 O1 111.2(4) . .
O2 P3 O1 98.26(18) . .
O6 P4 O5 121.19(17) 3_756 .
O6 P4 O13 106.1(3) 3_756 2_645
O5 P4 O13 110.0(4) . 2_645
O6 P4 O8 112.0(4) 3_756 4_665
O5 P4 O8 106.2(3) . 4_665
O13 P4 O8 99.16(17) 2_645 4_665
O12 P5 O9 123.40(18) 3_656 .
O12 P5 O10 110.7(3) 3_656 2_646
O9 P5 O10 108.6(3) . 2_646
O12 P5 O14 110.5(4) 3_656 4_566
O9 P5 O14 100.6(3) . 4_566
O10 P5 O14 100.3(2) 2_646 4_566
P1 O1 P3 131.1(7) . .
P2 O2 P3 133.5(5) . .
P3 O3 Gd1 173.8(2) 3_656 .
P3 O4 Gd1 129.79(12) . .
P4 O5 Gd1 150.7(3) . .
P4 O6 Gd1 146.6(3) 3_756 .
P2 O7 Gd1 162.8(4) 3_666 .
P1 O8 P4 138.3(4) . 4_466
P5 O9 Gd1 143.0(3) . .
P1 O10 P5 136.6(3) . 2_656
P1 O11 Gd1 164.3(5) 3_666 .
P5 O12 Gd1 152.2(3) 3_656 .
P2 O13 P4 144.8(3) . 2_655
P2 O14 P5 132.7(4) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O12 2.324(5) .
Gd1 O5 2.336(6) .
Gd1 O9 2.386(6) .
Gd1 O6 2.409(5) .
Gd1 O3 2.443(3) .
Gd1 O7 2.454(4) .
Gd1 O11 2.462(4) .
Gd1 O4 2.462(3) .
P1 O11 1.454(4) 3_666
P1 O10 1.555(6) .
P1 O1 1.559(5) .
P1 O8 1.562(7) .
P2 O7 1.469(4) 3_666
P2 O14 1.541(7) .
P2 O13 1.542(7) .
P2 O2 1.571(4) .
P3 O3 1.471(3) 3_656
P3 O4 1.473(3) .
P3 O2 1.600(7) .
P3 O1 1.631(7) .
P4 O6 1.458(5) 3_756
P4 O5 1.479(6) .
P4 O13 1.588(6) 2_645
P4 O8 1.633(6) 4_665
P5 O12 1.435(5) 3_656
P5 O9 1.511(6) .
P5 O10 1.603(6) 2_646
P5 O14 1.606(6) 4_566
O3 P3 1.471(3) 3_656
O6 P4 1.458(5) 3_756
O7 P2 1.469(4) 3_666
O8 P4 1.633(6) 4_466
O10 P5 1.603(6) 2_656
O11 P1 1.454(4) 3_666
O12 P5 1.435(5) 3_656
O13 P4 1.588(6) 2_655
O14 P5 1.606(6) 4_565

_cod_database_fobs_code 1560929
