#------------------------------------------------------------------------------
#$Date: 2021-03-06 12:27:19 +0200 (Sat, 06 Mar 2021) $
#$Revision: 262803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/08/1560870.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_1560870
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                 90.197(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.729(6)
_cell_length_b                   8.884(7)
_cell_length_c                   12.921(9)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    320(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1002.0(13)
_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      320(2)
_diffrn_measured_fraction_theta_full 0.827
_diffrn_measured_fraction_theta_max 0.827
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4627
_diffrn_reflns_theta_full        31.08
_diffrn_reflns_theta_max         31.08
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.507
_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    3.554
_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         1.661
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       0.0142(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0340
_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)+(0.0568P)²+4.0473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                2649
_reflns_number_total             2657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd320i1.cif
_cod_data_source_block           2gd320i1
_cod_original_cell_volume        1002.0(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560870
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 0.22275(2) 0.19031(2) 0.501175(16) 0.00762(12) Uani 1 1 d . . .
P1 P -0.25532(13) 0.45268(13) 0.33461(8) 0.0080(2) Uani 1 1 d . . .
P2 P -0.27205(14) 0.44888(12) 0.66431(8) 0.0079(2) Uani 1 1 d . . .
P3 P -0.18510(13) 0.24478(12) 0.49990(8) 0.0080(2) Uani 1 1 d . . .
P4 P -0.50626(13) 0.49733(13) 0.82785(8) 0.0076(2) Uani 1 1 d . . .
P5 P 0.00710(14) -0.00505(13) 0.70228(8) 0.0090(2) Uani 1 1 d . . .
O1 O -0.2784(5) 0.3080(3) 0.4013(3) 0.0123(7) Uani 1 1 d . . .
O2 O -0.2933(5) 0.3135(4) 0.5893(3) 0.0151(7) Uani 1 1 d . . .
O3 O -0.0310(4) 0.3127(3) 0.5044(3) 0.0142(7) Uani 1 1 d . . .
O4 O -0.4063(4) 0.4178(4) 0.7388(3) 0.0148(6) Uani 1 1 d . . .
O5 O 0.1264(4) -0.0973(4) 0.7726(3) 0.0164(7) Uani 1 1 d . . .
O6 O 0.2680(5) 0.4044(4) 0.3852(3) 0.0178(7) Uani 1 1 d . . .
O7 O -0.3674(4) 0.4198(4) 0.2435(3) 0.0126(6) Uani 1 1 d . . .
O8 O 0.4170(4) 0.1157(4) 0.6212(3) 0.0161(7) Uani 1 1 d . . .
O9 O 0.2777(5) 0.4051(4) 0.6103(3) 0.0182(7) Uani 1 1 d . . .
O10 O 0.0879(4) 0.1166(4) 0.6491(3) 0.0162(7) Uani 1 1 d . . .
O11 O -0.0928(4) 0.4262(4) 0.2904(3) 0.0170(7) Uani 1 1 d . . .
O12 O 0.4212(4) 0.1237(4) 0.3866(3) 0.0138(6) Uani 1 1 d . . .
O13 O 0.0862(4) 0.1181(4) 0.3518(3) 0.0165(7) Uani 1 1 d . . .
O14 O 0.2095(4) -0.0812(4) 0.4996(3) 0.0179(7) 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
O10 Gd1 O13 109.79(13) . .
O10 Gd1 O12 144.56(13) . .
O13 Gd1 O12 77.74(13) . .
O10 Gd1 O8 75.53(14) . .
O13 Gd1 O8 144.41(14) . .
O12 Gd1 O8 79.43(13) . .
O10 Gd1 O14 72.75(13) . .
O13 Gd1 O14 72.33(13) . .
O12 Gd1 O14 77.24(12) . .
O8 Gd1 O14 76.25(13) . .
O10 Gd1 O9 81.04(14) . .
O13 Gd1 O9 142.33(14) . .
O12 Gd1 O9 114.78(14) . .
O8 Gd1 O9 72.64(13) . .
O14 Gd1 O9 143.34(13) . .
O10 Gd1 O6 142.90(13) . .
O13 Gd1 O6 78.03(14) . .
O12 Gd1 O6 71.99(13) . .
O8 Gd1 O6 119.76(14) . .
O14 Gd1 O6 140.94(13) . .
O9 Gd1 O6 73.30(15) . .
O10 Gd1 O3 69.87(13) . .
O13 Gd1 O3 71.47(13) . .
O12 Gd1 O3 141.48(13) . .
O8 Gd1 O3 138.30(13) . .
O14 Gd1 O3 113.41(12) . .
O9 Gd1 O3 79.55(13) . .
O6 Gd1 O3 79.35(13) . .
O9 P1 O11 115.7(2) 3_566 .
O9 P1 O7 116.5(2) 3_566 .
O11 P1 O7 105.5(2) . .
O9 P1 O1 115.1(2) 3_566 .
O11 P1 O1 101.4(2) . .
O7 P1 O1 100.4(2) . .
O6 P2 O4 117.0(2) 3_566 .
O6 P2 O2 115.0(2) 3_566 .
O4 P2 O2 99.3(2) . .
O6 P2 O5 116.4(2) 3_566 2_556
O4 P2 O5 104.2(2) . 2_556
O2 P2 O5 102.6(2) . 2_556
O14 P3 O3 122.5(2) 3_556 .
O14 P3 O1 106.02(19) 3_556 .
O3 P3 O1 110.3(2) . .
O14 P3 O2 106.6(2) 3_556 .
O3 P3 O2 110.7(2) . .
O1 P3 O2 97.9(2) . .
O12 P4 O8 121.7(2) 4_466 2_556
O12 P4 O4 106.6(2) 4_466 .
O8 P4 O4 110.3(2) 2_556 .
O12 P4 O7 109.6(2) 4_466 3_466
O8 P4 O7 106.9(2) 2_556 3_466
O4 P4 O7 99.4(2) . 3_466
O10 P5 O13 123.3(2) . 3_556
O10 P5 O11 106.0(2) . 4_566
O13 P5 O11 109.6(2) 3_556 4_566
O10 P5 O5 109.3(2) . .
O13 P5 O5 106.2(2) 3_556 .
O11 P5 O5 100.1(2) 4_566 .
P1 O1 P3 131.2(3) . .
P2 O2 P3 132.0(3) . .
P3 O3 Gd1 129.59(18) . .
P2 O4 P4 141.4(3) . .
P2 O5 P5 133.4(3) 2_546 .
P2 O6 Gd1 165.6(2) 3_566 .
P1 O7 P4 140.7(2) . 3_466
P4 O8 Gd1 150.1(2) 2_546 .
P1 O9 Gd1 159.7(3) 3_566 .
P5 O10 Gd1 146.6(2) . .
P1 O11 P5 134.3(2) . 4_565
P4 O12 Gd1 146.2(2) 4_665 .
P5 O13 Gd1 148.8(2) 3_556 .
P3 O14 Gd1 174.3(2) 3_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O10 2.342(3) .
Gd1 O13 2.354(4) .
Gd1 O12 2.358(3) .
Gd1 O8 2.387(4) .
Gd1 O14 2.415(4) .
Gd1 O9 2.420(4) .
Gd1 O6 2.454(4) .
Gd1 O3 2.468(4) .
P1 O9 1.463(4) 3_566
P1 O11 1.549(4) .
P1 O7 1.556(3) .
P1 O1 1.561(3) .
P2 O6 1.452(4) 3_566
P2 O4 1.544(4) .
P2 O2 1.555(4) .
P2 O5 1.562(4) 2_556
P3 O14 1.469(4) 3_556
P3 O3 1.475(4) .
P3 O1 1.611(4) .
P3 O2 1.614(4) .
P4 O12 1.461(3) 4_466
P4 O8 1.464(4) 2_556
P4 O4 1.610(3) .
P4 O7 1.613(4) 3_466
P5 O10 1.463(4) .
P5 O13 1.468(4) 3_556
P5 O11 1.598(4) 4_566
P5 O5 1.605(4) .
O5 P2 1.562(4) 2_546
O6 P2 1.452(4) 3_566
O7 P4 1.613(4) 3_466
O8 P4 1.464(4) 2_546
O9 P1 1.463(4) 3_566
O11 P5 1.598(4) 4_565
O12 P4 1.461(3) 4_665
O13 P5 1.468(4) 3_556
O14 P3 1.469(4) 3_556

_cod_database_fobs_code 1560870
