#------------------------------------------------------------------------------
#$Date: 2021-03-08 11:05:30 +0200 (Mon, 08 Mar 2021) $
#$Revision: 262844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/09/1560905.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_1560905
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                   8.7130(17)
_cell_length_b                   8.9390(18)
_cell_length_c                   12.988(3)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    420(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1011.6(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      420(2)
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.823
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4160
_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    7.436
_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    3.520
_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         1.738
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       0.0116(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0333
_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)+(0.0540P)²+2.5655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                2517
_reflns_number_total             2572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd420d-1bmono.cif
_cod_data_source_block           2gd420d-1b
_cod_original_cell_volume        1011.6(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560905
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 0.27709(2) 0.18993(2) 0.50052(2) 0.00982(11) Uani 1 1 d . . .
P1 P 0.76701(19) 0.45002(15) 0.66464(10) 0.0102(3) Uani 1 1 d . . .
P2 P 0.75998(18) 0.45208(15) 0.33491(10) 0.0105(3) Uani 1 1 d . . .
P3 P 0.68505(13) 0.24497(11) 0.50007(12) 0.01020(19) Uani 1 1 d . . .
P4 P 0.0025(2) 0.0013(2) 0.32767(8) 0.0101(2) Uani 1 1 d . . .
P5 P 0.5028(2) 0.4978(2) 0.79799(8) 0.0112(2) Uani 1 1 d . . .
O1 O 0.4147(6) 0.1187(6) 0.3516(3) 0.0212(10) Uani 1 1 d . . .
O2 O 0.7894(7) 0.3128(5) 0.5919(4) 0.0176(9) Uani 1 1 d . . .
O3 O 0.7814(8) 0.3107(4) 0.4037(4) 0.0165(9) Uani 1 1 d . . .
O4 O 0.5306(4) 0.3120(3) 0.5029(5) 0.0179(7) Uani 1 1 d . . .
O5 O 0.0812(5) 0.1211(6) 0.3851(3) 0.0190(9) Uani 1 1 d . . .
O6 O 0.8956(6) 0.4163(5) 0.7441(4) 0.0214(9) Uani 1 1 d . . .
O7 O 0.2298(7) 0.4044(5) 0.3860(4) 0.0256(10) Uani 1 1 d . . .
O8 O 0.2248(7) 0.4051(5) 0.6114(4) 0.0221(9) Uani 1 1 d . . .
O9 O 0.2899(4) -0.0826(4) 0.4994(4) 0.0224(8) Uani 1 1 d . . .
O10 O 0.0810(5) 0.1173(5) 0.6192(4) 0.0194(9) Uani 1 1 d . . .
O11 O 0.6171(6) 0.4084(5) 0.7234(4) 0.0231(10) Uani 1 1 d . . .
O12 O 0.3988(6) 0.5802(6) 0.7148(4) 0.0236(10) Uani 1 1 d . . .
O13 O 0.4109(5) 0.1157(6) 0.6483(3) 0.0200(9) Uani 1 1 d . . .
O14 O 0.8790(6) 0.4190(5) 0.2489(3) 0.0205(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
O13 Gd1 O5 144.01(19) . .
O13 Gd1 O1 109.99(12) . .
O5 Gd1 O1 77.08(18) . .
O13 Gd1 O10 75.55(17) . .
O5 Gd1 O10 79.71(12) . .
O1 Gd1 O10 144.79(19) . .
O13 Gd1 O9 72.48(17) . .
O5 Gd1 O9 76.61(16) . .
O1 Gd1 O9 72.71(17) . .
O10 Gd1 O9 76.41(16) . .
O13 Gd1 O8 80.39(18) . .
O5 Gd1 O8 116.44(18) . .
O1 Gd1 O8 142.05(18) . .
O10 Gd1 O8 72.59(17) . .
O9 Gd1 O8 142.90(17) . .
O13 Gd1 O7 143.06(19) . .
O5 Gd1 O7 72.38(18) . .
O1 Gd1 O7 78.48(18) . .
O10 Gd1 O7 118.79(19) . .
O9 Gd1 O7 141.47(18) . .
O8 Gd1 O7 73.26(15) . .
O13 Gd1 O4 70.66(18) . .
O5 Gd1 O4 140.70(18) . .
O1 Gd1 O4 71.01(18) . .
O10 Gd1 O4 138.84(19) . .
O9 Gd1 O4 113.67(11) . .
O8 Gd1 O4 79.13(17) . .
O7 Gd1 O4 79.19(18) . .
O7 P1 O6 117.4(3) 3_666 .
O7 P1 O11 116.7(3) 3_666 .
O6 P1 O11 103.5(3) . .
O7 P1 O2 115.2(3) 3_666 .
O6 P1 O2 99.2(3) . .
O11 P1 O2 102.4(3) . .
O8 P2 O14 116.7(3) 3_666 .
O8 P2 O12 116.2(3) 3_666 3_666
O14 P2 O12 105.1(3) . 3_666
O8 P2 O3 115.1(3) 3_666 .
O14 P2 O3 100.2(3) . .
O12 P2 O3 101.2(3) 3_666 .
O9 P3 O4 122.5(2) 3_656 .
O9 P3 O2 106.5(3) 3_656 .
O4 P3 O2 110.0(3) . .
O9 P3 O3 106.6(3) 3_656 .
O4 P3 O3 110.2(3) . .
O2 P3 O3 98.2(2) . .
O10 P4 O5 121.3(2) 3_556 .
O10 P4 O6 111.3(3) 3_556 4_465
O5 P4 O6 106.1(3) . 4_465
O10 P4 O14 106.3(3) 3_556 2_645
O5 P4 O14 110.2(3) . 2_645
O6 P4 O14 99.4(2) 4_465 2_645
O1 P5 O13 123.4(2) 4_566 2_656
O1 P5 O12 110.6(3) 4_566 .
O13 P5 O12 106.4(3) 2_656 .
O1 P5 O11 104.9(3) 4_566 .
O13 P5 O11 109.0(3) 2_656 .
O12 P5 O11 100.0(2) . .
P5 O1 Gd1 147.6(3) 4_565 .
P1 O2 P3 132.1(4) . .
P2 O3 P3 132.5(4) . .
P3 O4 Gd1 129.65(17) . .
P4 O5 Gd1 148.2(3) . .
P1 O6 P4 141.0(3) . 4_666
P1 O7 Gd1 164.7(4) 3_666 .
P2 O8 Gd1 162.1(4) 3_666 .
P3 O9 Gd1 174.1(2) 3_656 .
P4 O10 Gd1 149.2(3) 3_556 .
P1 O11 P5 134.3(3) . .
P2 O12 P5 134.7(3) 3_666 .
P5 O13 Gd1 147.8(3) 2_646 .
P2 O14 P4 141.7(3) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O13 2.342(4) .
Gd1 O5 2.353(4) .
Gd1 O1 2.363(4) .
Gd1 O10 2.391(5) .
Gd1 O9 2.439(4) .
Gd1 O8 2.445(4) .
Gd1 O7 2.461(5) .
Gd1 O4 2.464(4) .
P1 O7 1.459(5) 3_666
P1 O6 1.553(5) .
P1 O11 1.558(5) .
P1 O2 1.560(4) .
P2 O8 1.461(5) 3_666
P2 O14 1.553(5) .
P2 O12 1.553(5) 3_666
P2 O3 1.559(4) .
P3 O9 1.468(4) 3_656
P3 O4 1.474(4) .
P3 O2 1.618(5) .
P3 O3 1.618(5) .
P4 O10 1.459(5) 3_556
P4 O5 1.475(5) .
P4 O6 1.609(5) 4_465
P4 O14 1.611(5) 2_645
P5 O1 1.469(5) 4_566
P5 O13 1.470(5) 2_656
P5 O12 1.591(5) .
P5 O11 1.603(5) .
O1 P5 1.469(5) 4_565
O6 P4 1.609(5) 4_666
O7 P1 1.459(5) 3_666
O8 P2 1.461(5) 3_666
O9 P3 1.468(4) 3_656
O10 P4 1.459(5) 3_556
O12 P2 1.553(5) 3_666
O13 P5 1.470(5) 2_646
O14 P4 1.611(5) 2_655

_cod_database_fobs_code 1560905
