#------------------------------------------------------------------------------
#$Date: 2021-03-05 12:54:13 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/08/1560836.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_1560836
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                 90.485(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.735(8)
_cell_length_b                   8.904(8)
_cell_length_c                   12.943(14)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1006.6(17)
_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      280(2)
_diffrn_measured_fraction_theta_full 0.825
_diffrn_measured_fraction_theta_max 0.825
_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  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4258
_diffrn_reflns_theta_full        30.75
_diffrn_reflns_theta_max         30.75
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.473
_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    3.538
_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         1.885
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.395
_refine_ls_extinction_coef       0.0180(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0498
_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)+(0.0964P)²+4.5554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                2586
_reflns_number_total             2595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd280d1.cif
_cod_data_source_block           2gd280d1
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560836
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 0.22267(3) 0.19045(3) 0.50138(2) 0.00745(18) Uani 1 1 d . . .
P2 P 0.25408(17) 0.54693(17) 0.66532(11) 0.0071(3) Uani 1 1 d . . .
P4 P 0.2734(2) 0.55105(16) 0.33559(11) 0.0075(3) Uani 1 1 d . . .
P5 P -0.00823(19) 0.49457(18) 0.79754(11) 0.0086(3) Uani 1 1 d . . .
P6 P 0.18537(18) 0.75523(16) 0.50005(11) 0.0079(3) Uani 1 1 d . . .
P7 P 0.50675(18) 0.50304(17) 0.17217(11) 0.0076(3) Uani 1 1 d . . .
O1 O 0.2940(7) 0.6870(5) 0.4106(4) 0.0144(10) Uani 1 1 d . . .
O2 O 0.2774(7) 0.6911(4) 0.5998(4) 0.0111(9) Uani 1 1 d . . .
O3 O -0.0308(6) 0.3123(4) 0.5051(4) 0.0140(9) Uani 1 1 d . . .
O4 O 0.4091(6) 0.5835(5) 0.2613(4) 0.0137(9) Uani 1 1 d . . .
O5 O 0.3654(6) 0.5803(5) 0.7573(4) 0.0124(8) Uani 1 1 d . . .
O7 O 0.2097(6) -0.0816(6) 0.5005(4) 0.0173(10) Uani 1 1 d . . .
O8 O 0.2792(6) 0.4054(5) 0.6104(4) 0.0157(9) Uani 1 1 d . . .
O9 O 0.0918(5) 0.5727(5) 0.7095(4) 0.0138(9) Uani 1 1 d . . .
O10 O 0.2676(7) 0.4033(5) 0.3847(4) 0.0169(9) Uani 1 1 d . . .
O12 O 0.0884(6) 0.1167(5) 0.6502(3) 0.0151(9) Uani 1 1 d . . .
O13 O 0.4211(5) 0.1239(5) 0.3875(3) 0.0131(8) Uani 1 1 d . . .
O14 O 0.4166(5) 0.1163(5) 0.6217(4) 0.0144(9) Uani 1 1 d . . .
O16 O 0.0862(6) 0.1177(5) 0.3514(4) 0.0152(9) Uani 1 1 d . . .
O20 O 0.1283(6) 0.5980(5) 0.2720(4) 0.0140(9) 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 O13 144.44(18) . .
O12 Gd1 O16 110.15(18) . .
O13 Gd1 O16 77.65(18) . .
O12 Gd1 O14 75.21(19) . .
O13 Gd1 O14 79.44(18) . .
O16 Gd1 O14 144.33(18) . .
O12 Gd1 O7 72.67(16) . .
O13 Gd1 O7 77.33(16) . .
O16 Gd1 O7 72.47(17) . .
O14 Gd1 O7 76.08(17) . .
O12 Gd1 O8 81.07(18) . .
O13 Gd1 O8 114.47(18) . .
O16 Gd1 O8 142.53(17) . .
O14 Gd1 O8 72.47(18) . .
O7 Gd1 O8 143.14(16) . .
O12 Gd1 O10 143.17(17) . .
O13 Gd1 O10 71.81(18) . .
O16 Gd1 O10 77.77(19) . .
O14 Gd1 O10 119.92(18) . .
O7 Gd1 O10 140.83(17) . .
O8 Gd1 O10 73.5(2) . .
O12 Gd1 O3 69.74(17) . .
O13 Gd1 O3 141.88(18) . .
O16 Gd1 O3 71.90(17) . .
O14 Gd1 O3 137.90(18) . .
O7 Gd1 O3 113.42(16) . .
O8 Gd1 O3 79.63(17) . .
O10 Gd1 O3 79.68(18) . .
O8 P2 O9 116.6(3) . .
O8 P2 O2 115.1(3) . .
O9 P2 O2 101.8(3) . .
O8 P2 O5 116.1(3) . .
O9 P2 O5 104.8(3) . .
O2 P2 O5 100.1(3) . .
O10 P4 O4 117.6(3) . .
O10 P4 O1 115.6(3) . .
O4 P4 O1 98.9(3) . .
O10 P4 O20 116.0(3) . .
O4 P4 O20 104.1(3) . .
O1 P4 O20 102.1(3) . .
O12 P5 O16 123.8(3) 2_556 4_566
O12 P5 O9 105.8(3) 2_556 .
O16 P5 O9 109.0(3) 4_566 .
O12 P5 O20 109.2(3) 2_556 3_566
O16 P5 O20 106.2(3) 4_566 3_566
O9 P5 O20 100.5(3) . 3_566
O7 P6 O3 122.3(3) 1_565 3_566
O7 P6 O2 106.0(3) 1_565 .
O3 P6 O2 109.9(3) 3_566 .
O7 P6 O1 106.7(3) 1_565 .
O3 P6 O1 110.8(3) 3_566 .
O2 P6 O1 98.5(3) . .
O13 P7 O14 121.7(3) 2_655 4_565
O13 P7 O4 106.5(3) 2_655 .
O14 P7 O4 110.8(3) 4_565 .
O13 P7 O5 109.6(3) 2_655 3_666
O14 P7 O5 106.5(3) 4_565 3_666
O4 P7 O5 99.6(3) . 3_666
P4 O1 P6 132.0(4) . .
P2 O2 P6 131.3(4) . .
P6 O3 Gd1 129.8(2) 3_566 .
P4 O4 P7 140.4(3) . .
P2 O5 P7 140.1(3) . 3_666
P6 O7 Gd1 174.4(3) 1_545 .
P2 O8 Gd1 158.5(3) . .
P2 O9 P5 134.8(3) . .
P4 O10 Gd1 165.4(3) . .
P5 O12 Gd1 146.0(3) 2_546 .
P7 O13 Gd1 146.4(3) 2_645 .
P7 O14 Gd1 149.8(3) 4_566 .
P5 O16 Gd1 148.7(3) 4_565 .
P4 O20 P5 133.0(3) . 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O12 2.357(5) .
Gd1 O13 2.360(5) .
Gd1 O16 2.360(5) .
Gd1 O14 2.385(5) .
Gd1 O7 2.425(6) .
Gd1 O8 2.426(5) .
Gd1 O10 2.457(5) .
Gd1 O3 2.466(5) .
P2 O8 1.464(5) .
P2 O9 1.550(5) .
P2 O2 1.553(5) .
P2 O5 1.559(5) .
P4 O10 1.462(5) .
P4 O4 1.559(5) .
P4 O1 1.562(5) .
P4 O20 1.562(5) .
P5 O12 1.462(5) 2_556
P5 O16 1.468(5) 4_566
P5 O9 1.601(5) .
P5 O20 1.604(5) 3_566
P6 O7 1.468(5) 1_565
P6 O3 1.479(5) 3_566
P6 O2 1.619(6) .
P6 O1 1.621(6) .
P7 O13 1.470(5) 2_655
P7 O14 1.472(5) 4_565
P7 O4 1.609(5) .
P7 O5 1.616(5) 3_666
O3 P6 1.479(5) 3_566
O5 P7 1.616(5) 3_666
O7 P6 1.468(5) 1_545
O12 P5 1.462(5) 2_546
O13 P7 1.470(5) 2_645
O14 P7 1.472(5) 4_566
O16 P5 1.468(5) 4_565
O20 P5 1.604(5) 3_566

_cod_database_fobs_code 1560836
