#------------------------------------------------------------------------------
#$Date: 2021-03-05 12:45:34 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/08/1560833.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_1560833
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                 90.541(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.724(3)
_cell_length_b                   8.891(3)
_cell_length_c                   12.912(5)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1001.5(6)
_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      250(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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0381
_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       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4270
_diffrn_reflns_theta_full        30.83
_diffrn_reflns_theta_max         30.83
_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    7.511
_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    3.556
_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         1.700
_refine_diff_density_min         -1.841
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       0.0106(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   1.145
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0331
_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)+(0.0502P)²+4.5073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                2572
_reflns_number_total             2576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd250d1.cif
_cod_data_source_block           2gd250d1
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560833
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 0.77742(2) 0.19055(2) 0.498654(17) 0.00659(11) Uani 1 1 d . . .
P1 P 0.74620(13) 0.54689(13) 0.33453(9) 0.0067(2) Uani 1 1 d . . .
P2 P 0.72600(14) 0.55155(13) 0.66420(8) 0.0067(2) Uani 1 1 d . . .
P3 P 0.81476(13) 0.75526(12) 0.49990(9) 0.0069(2) Uani 1 1 d . . .
P4 P 1.00851(14) 0.49424(14) 0.20234(8) 0.0076(2) Uani 1 1 d . . .
P5 P 0.49280(14) -0.00326(13) 0.32781(8) 0.0066(2) Uani 1 1 d . . .
O1 O 0.7228(5) 0.6919(4) 0.4001(3) 0.0110(7) Uani 1 1 d . . .
O2 O 0.7062(5) 0.6864(4) 0.5887(3) 0.0121(7) Uani 1 1 d . . .
O3 O 0.7325(5) 0.4037(4) 0.6153(3) 0.0144(7) Uani 1 1 d . . .
O4 O 1.0304(4) 0.3137(3) 0.4945(3) 0.0117(7) Uani 1 1 d . . .
O5 O 0.5835(4) 0.1164(4) 0.3784(3) 0.0134(7) Uani 1 1 d . . .
O6 O 0.7906(4) -0.0807(4) 0.5008(3) 0.0139(7) Uani 1 1 d . . .
O7 O 0.7211(5) 0.4061(4) 0.3902(3) 0.0141(7) Uani 1 1 d . . .
O8 O 0.5890(4) 0.5834(4) 0.7375(3) 0.0124(6) Uani 1 1 d . . .
O9 O 0.9101(4) 0.5721(4) 0.2917(3) 0.0122(6) Uani 1 1 d . . .
O10 O 0.9121(4) 0.1168(4) 0.3506(3) 0.0134(7) Uani 1 1 d . . .
O11 O 0.9142(4) 0.1190(4) 0.6478(3) 0.0123(6) Uani 1 1 d . . .
O12 O 0.5787(4) 0.1244(4) 0.6124(3) 0.0125(6) Uani 1 1 d . . .
O13 O 0.6356(4) 0.5797(4) 0.2418(3) 0.0123(7) Uani 1 1 d . . .
O14 O 0.8704(4) 0.5986(4) 0.7287(3) 0.0121(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
O11 Gd1 O10 109.81(13) . .
O11 Gd1 O12 77.99(13) . .
O10 Gd1 O12 144.55(13) . .
O11 Gd1 O5 144.54(13) . .
O10 Gd1 O5 75.49(13) . .
O12 Gd1 O5 79.32(12) . .
O11 Gd1 O6 72.27(12) . .
O10 Gd1 O6 72.93(12) . .
O12 Gd1 O6 77.22(12) . .
O5 Gd1 O6 76.38(13) . .
O11 Gd1 O7 142.10(13) . .
O10 Gd1 O7 81.37(13) . .
O12 Gd1 O7 114.30(13) . .
O5 Gd1 O7 72.69(13) . .
O6 Gd1 O7 143.77(12) . .
O11 Gd1 O3 77.76(13) . .
O10 Gd1 O3 143.09(13) . .
O12 Gd1 O3 71.80(13) . .
O5 Gd1 O3 119.85(13) . .
O6 Gd1 O3 140.51(12) . .
O7 Gd1 O3 73.23(13) . .
O11 Gd1 O4 71.92(13) . .
O10 Gd1 O4 69.57(13) . .
O12 Gd1 O4 142.05(13) . .
O5 Gd1 O4 137.76(13) . .
O6 Gd1 O4 113.65(12) . .
O7 Gd1 O4 79.20(13) . .
O3 Gd1 O4 79.55(13) . .
O7 P1 O9 116.2(2) . .
O7 P1 O1 114.9(2) . .
O9 P1 O1 101.6(2) . .
O7 P1 O13 116.3(2) . .
O9 P1 O13 105.3(2) . .
O1 P1 O13 100.3(2) . .
O3 P2 O2 115.4(2) . .
O3 P2 O8 117.4(2) . .
O2 P2 O8 99.1(2) . .
O3 P2 O14 115.9(2) . .
O2 P2 O14 102.3(2) . .
O8 P2 O14 104.3(2) . .
O6 P3 O4 122.6(2) 1_565 3_766
O6 P3 O1 106.38(19) 1_565 .
O4 P3 O1 109.9(2) 3_766 .
O6 P3 O2 106.5(2) 1_565 .
O4 P3 O2 110.4(2) 3_766 .
O1 P3 O2 98.3(2) . .
O10 P4 O11 123.4(2) 2_755 4_565
O10 P4 O9 105.9(2) 2_755 .
O11 P4 O9 109.8(2) 4_565 .
O10 P4 O14 109.3(2) 2_755 3_766
O11 P4 O14 106.0(2) 4_565 3_766
O9 P4 O14 100.2(2) . 3_766
O12 P5 O5 121.7(2) 3_656 .
O12 P5 O13 109.5(2) 3_656 2_645
O5 P5 O13 106.5(2) . 2_645
O12 P5 O8 106.5(2) 3_656 4_565
O5 P5 O8 111.1(2) . 4_565
O13 P5 O8 99.4(2) 2_645 4_565
P1 O1 P3 131.0(3) . .
P2 O2 P3 132.5(3) . .
P2 O3 Gd1 165.4(2) . .
P3 O4 Gd1 129.05(18) 3_766 .
P5 O5 Gd1 149.8(2) . .
P3 O6 Gd1 174.4(2) 1_545 .
P1 O7 Gd1 158.8(3) . .
P2 O8 P5 140.2(3) . 4_566
P1 O9 P4 134.1(2) . .
P4 O10 Gd1 146.2(2) 2_745 .
P4 O11 Gd1 148.7(2) 4_566 .
P5 O12 Gd1 146.1(2) 3_656 .
P1 O13 P5 140.0(2) . 2_655
P2 O14 P4 133.0(2) . 3_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O11 2.344(3) .
Gd1 O10 2.347(3) .
Gd1 O12 2.357(3) .
Gd1 O5 2.379(4) .
Gd1 O6 2.415(4) .
Gd1 O7 2.422(4) .
Gd1 O3 2.454(3) .
Gd1 O4 2.465(4) .
P1 O7 1.461(4) .
P1 O9 1.554(4) .
P1 O1 1.557(3) .
P1 O13 1.558(4) .
P2 O3 1.460(4) .
P2 O2 1.553(4) .
P2 O8 1.557(4) .
P2 O14 1.561(4) .
P3 O6 1.474(4) 1_565
P3 O4 1.484(4) 3_766
P3 O1 1.613(4) .
P3 O2 1.615(4) .
P4 O10 1.464(4) 2_755
P4 O11 1.475(4) 4_565
P4 O9 1.601(4) .
P4 O14 1.604(4) 3_766
P5 O12 1.468(4) 3_656
P5 O5 1.475(4) .
P5 O13 1.609(4) 2_645
P5 O8 1.610(4) 4_565
O4 P3 1.484(4) 3_766
O6 P3 1.474(4) 1_545
O8 P5 1.610(4) 4_566
O10 P4 1.464(4) 2_745
O11 P4 1.475(4) 4_566
O12 P5 1.468(4) 3_656
O13 P5 1.609(4) 2_655
O14 P4 1.604(4) 3_766

_cod_database_fobs_code 1560833
