#------------------------------------------------------------------------------
#$Date: 2021-03-06 12:50:06 +0200 (Sat, 06 Mar 2021) $
#$Revision: 262815 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/08/1560882.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_1560882
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                 90.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7230(17)
_cell_length_b                   8.9210(18)
_cell_length_c                   12.958(3)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    360(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      360(2)
_diffrn_measured_fraction_theta_full 0.799
_diffrn_measured_fraction_theta_max 0.799
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0286
_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            4020
_diffrn_reflns_theta_full        30.72
_diffrn_reflns_theta_max         30.72
_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    7.460
_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         1.762
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.314
_refine_ls_extinction_coef       0.0173(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0405
_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)+(0.0792P)²+2.6713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                2471
_reflns_number_total             2510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd360i2-3a.cif
_cod_data_source_block           2gd360i2-3a
_cod_original_cell_volume        1008.4(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560882
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 0.27715(3) 0.19018(2) 0.498999(19) 0.00887(15) Uani 1 1 d . . .
P1 P 0.24346(15) -0.45261(14) 0.33485(10) 0.0095(3) Uani 1 1 d . . .
P2 P 0.22935(17) -0.44924(14) 0.66444(10) 0.0090(3) Uani 1 1 d . . .
P3 P 0.31507(15) -0.24508(13) 0.50015(10) 0.0094(2) Uani 1 1 d . . .
P4 P 0.00495(16) -0.50244(15) 0.17232(9) 0.0088(2) Uani 1 1 d . . .
P5 P 0.50560(17) -0.50406(16) 0.20229(9) 0.0099(2) Uani 1 1 d . . .
O1 O 0.5884(5) -0.3843(5) 0.1489(3) 0.0195(8) Uani 1 1 d . . .
O2 O 0.2084(6) -0.3134(4) 0.5899(4) 0.0152(9) Uani 1 1 d . . .
O3 O 0.2196(7) -0.3097(4) 0.4027(4) 0.0156(9) Uani 1 1 d . . .
O4 O 0.2903(5) -0.0822(5) 0.5006(3) 0.0185(8) Uani 1 1 d . . .
O5 O 0.5310(5) 0.3125(4) 0.4955(4) 0.0161(8) Uani 1 1 d . . .
O6 O 0.1298(5) -0.4188(4) 0.2452(3) 0.0154(8) Uani 1 1 d . . .
O7 O 0.2308(6) 0.4037(5) 0.6146(3) 0.0214(9) Uani 1 1 d . . .
O8 O 0.0826(5) 0.1160(5) 0.3795(3) 0.0174(8) Uani 1 1 d . . .
O9 O 0.0798(5) 0.1226(4) 0.6139(3) 0.0158(7) Uani 1 1 d . . .
O10 O 0.4049(5) -0.4242(5) 0.2882(3) 0.0184(8) Uani 1 1 d . . .
O11 O 0.2236(6) 0.4054(5) 0.3892(3) 0.0202(8) Uani 1 1 d . . .
O12 O 0.0957(5) -0.4162(5) 0.7406(3) 0.0170(8) Uani 1 1 d . . .
O13 O 0.4134(5) 0.1180(5) 0.6483(3) 0.0170(8) Uani 1 1 d . . .
O14 O 0.3766(5) -0.4042(5) 0.7262(3) 0.0188(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
O1 Gd1 O9 144.17(16) 2_655 .
O1 Gd1 O13 109.95(14) 2_655 .
O9 Gd1 O13 77.27(15) . .
O1 Gd1 O8 75.37(16) 2_655 .
O9 Gd1 O8 79.60(14) . .
O13 Gd1 O8 144.36(16) . .
O1 Gd1 O4 72.56(14) 2_655 .
O9 Gd1 O4 76.90(14) . .
O13 Gd1 O4 72.33(14) . .
O8 Gd1 O4 76.28(14) . .
O1 Gd1 O11 80.88(16) 2_655 .
O9 Gd1 O11 115.54(15) . .
O13 Gd1 O11 142.26(15) . .
O8 Gd1 O11 72.77(15) . .
O4 Gd1 O11 143.30(14) . .
O1 Gd1 O7 143.21(16) 2_655 .
O9 Gd1 O7 72.09(15) . .
O13 Gd1 O7 78.16(16) . .
O8 Gd1 O7 119.49(16) . .
O4 Gd1 O7 140.99(14) . .
O11 Gd1 O7 73.33(17) . .
O1 Gd1 O5 70.19(16) 2_655 .
O9 Gd1 O5 141.30(15) . .
O13 Gd1 O5 71.59(15) . .
O8 Gd1 O5 138.35(16) . .
O4 Gd1 O5 113.53(13) . .
O11 Gd1 O5 79.21(15) . .
O7 Gd1 O5 79.42(15) . .
O11 P1 O10 115.9(3) 1_545 .
O11 P1 O6 116.9(3) 1_545 .
O10 P1 O6 104.8(2) . .
O11 P1 O3 114.9(3) 1_545 .
O10 P1 O3 101.9(3) . .
O6 P1 O3 100.2(3) . .
O7 P2 O12 117.2(3) 1_545 .
O7 P2 O2 115.1(3) 1_545 .
O12 P2 O2 99.1(3) . .
O7 P2 O14 116.7(3) 1_545 .
O12 P2 O14 104.0(2) . .
O2 P2 O14 102.3(3) . .
O4 P3 O5 122.5(2) . 3_656
O4 P3 O2 106.7(2) . .
O5 P3 O2 110.2(3) 3_656 .
O4 P3 O3 106.3(2) . .
O5 P3 O3 110.7(3) 3_656 .
O2 P3 O3 97.5(3) . .
O9 P4 O8 121.5(2) 4 2_545
O9 P4 O12 106.1(2) 4 3_546
O8 P4 O12 111.3(2) 2_545 3_546
O9 P4 O6 109.7(2) 4 .
O8 P4 O6 106.5(2) 2_545 .
O12 P4 O6 99.5(2) 3_546 .
O1 P5 O13 123.3(2) . 4
O1 P5 O10 106.1(2) . .
O13 P5 O10 109.9(2) 4 .
O1 P5 O14 109.2(3) . 3_646
O13 P5 O14 105.7(2) 4 3_646
O10 P5 O14 100.3(2) . 3_646
P5 O1 Gd1 147.2(3) . 2_645
P2 O2 P3 132.4(3) . .
P1 O3 P3 131.4(3) . .
P3 O4 Gd1 174.2(3) . .
P3 O5 Gd1 129.6(2) 3_656 .
P1 O6 P4 140.6(3) . .
P2 O7 Gd1 165.1(3) 1_565 .
P4 O8 Gd1 149.9(3) 2 .
P4 O9 Gd1 147.1(3) 4_556 .
P1 O10 P5 134.5(3) . .
P1 O11 Gd1 160.6(3) 1_565 .
P2 O12 P4 140.5(3) . 3_546
P5 O13 Gd1 148.5(3) 4_556 .
P2 O14 P5 133.5(3) . 3_646
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.343(4) 2_655
Gd1 O9 2.355(4) .
Gd1 O13 2.360(4) .
Gd1 O8 2.390(4) .
Gd1 O4 2.432(4) .
Gd1 O11 2.435(4) .
Gd1 O7 2.457(4) .
Gd1 O5 2.469(4) .
P1 O11 1.459(4) 1_545
P1 O10 1.554(4) .
P1 O6 1.556(4) .
P1 O3 1.562(4) .
P2 O7 1.462(4) 1_545
P2 O12 1.556(4) .
P2 O2 1.560(4) .
P2 O14 1.566(4) .
P3 O4 1.469(4) .
P3 O5 1.472(4) 3_656
P3 O2 1.609(5) .
P3 O3 1.619(5) .
P4 O9 1.466(4) 4
P4 O8 1.467(4) 2_545
P4 O12 1.604(4) 3_546
P4 O6 1.623(4) .
P5 O1 1.464(4) .
P5 O13 1.472(4) 4
P5 O10 1.588(4) .
P5 O14 1.607(4) 3_646
O1 Gd1 2.343(4) 2_645
O5 P3 1.472(4) 3_656
O7 P2 1.462(4) 1_565
O8 P4 1.467(4) 2
O9 P4 1.466(4) 4_556
O11 P1 1.459(4) 1_565
O12 P4 1.604(4) 3_546
O13 P5 1.472(4) 4_556
O14 P5 1.607(4) 3_646

_cod_database_fobs_code 1560882
