#------------------------------------------------------------------------------
#$Date: 2021-03-05 12:40:53 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/08/1560831.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_1560831
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                 90.546(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.724(2)
_cell_length_b                   8.894(2)
_cell_length_c                   12.925(4)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.0
_cell_volume                     1002.8(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      230(2)
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.837
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0330
_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       17
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4648
_diffrn_reflns_theta_full        30.81
_diffrn_reflns_theta_max         30.81
_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    7.501
_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    3.551
_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         1.601
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.0088(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0293
_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)+(0.0362P)²+4.5907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                2626
_reflns_number_total             2632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2gd230d1.cif
_cod_data_source_block           2gd230d1
_cod_original_cell_volume        1002.8(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560831
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 0.72253(2) 0.190628(19) 0.001406(16) 0.00646(9) Uani 1 1 d . . .
P1 P 0.24646(12) 0.45327(11) -0.16552(8) 0.00642(19) Uani 1 1 d . . .
P2 P 0.22563(13) 0.44868(11) 0.16419(8) 0.00658(19) Uani 1 1 d . . .
P3 P 0.31461(12) 0.24477(11) -0.00004(8) 0.00687(18) Uani 1 1 d . . .
P4 P 0.50894(13) 0.50593(12) -0.29760(8) 0.00745(19) Uani 1 1 d . . .
P5 P -0.00734(13) 0.49700(12) 0.32786(7) 0.00644(18) Uani 1 1 d . . .
O1 O 0.2054(4) 0.3136(3) 0.0883(3) 0.0114(6) Uani 1 1 d . . .
O2 O 0.2229(4) 0.3080(3) -0.1000(3) 0.0100(6) Uani 1 1 d . . .
O3 O 0.4690(4) 0.3137(3) 0.0058(3) 0.0122(6) Uani 1 1 d . . .
O4 O 0.7668(4) 0.4037(4) -0.1157(3) 0.0136(6) Uani 1 1 d . . .
O5 O 0.0887(4) 0.4172(4) 0.2371(2) 0.0115(6) Uani 1 1 d . . .
O6 O 0.4107(4) 0.4290(4) -0.2078(3) 0.0123(6) Uani 1 1 d . . .
O7 O 0.7790(4) 0.4063(4) 0.1099(3) 0.0139(6) Uani 1 1 d . . .
O8 O 0.9219(4) 0.1242(4) -0.1123(2) 0.0113(6) Uani 1 1 d . . .
O9 O 0.3701(4) 0.4007(3) 0.2288(2) 0.0115(6) Uani 1 1 d . . .
O10 O 0.5881(4) 0.1167(4) 0.1499(2) 0.0137(6) Uani 1 1 d . . .
O11 O 0.9166(4) 0.1157(4) 0.1221(2) 0.0124(6) Uani 1 1 d . . .
O12 O 0.7094(4) -0.0812(4) -0.0008(3) 0.0139(6) Uani 1 1 d . . .
O13 O 0.1368(4) 0.4203(3) -0.2585(2) 0.0104(6) Uani 1 1 d . . .
O14 O 0.5855(4) 0.1188(4) -0.1479(2) 0.0129(6) 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
O14 Gd1 O10 109.90(11) . .
O14 Gd1 O8 78.04(11) . .
O10 Gd1 O8 144.42(12) . .
O14 Gd1 O11 144.44(12) . .
O10 Gd1 O11 75.20(12) . .
O8 Gd1 O11 79.35(11) . .
O14 Gd1 O12 72.23(11) . .
O10 Gd1 O12 72.96(11) . .
O8 Gd1 O12 77.16(11) . .
O11 Gd1 O12 76.23(11) . .
O14 Gd1 O7 142.14(12) . .
O10 Gd1 O7 81.33(12) . .
O8 Gd1 O7 114.28(11) . .
O11 Gd1 O7 72.77(11) . .
O12 Gd1 O7 143.77(11) . .
O14 Gd1 O4 77.62(12) . .
O10 Gd1 O4 143.15(11) . .
O8 Gd1 O4 71.87(11) . .
O11 Gd1 O4 120.22(11) . .
O12 Gd1 O4 140.38(11) . .
O7 Gd1 O4 73.37(12) . .
O14 Gd1 O3 71.97(11) . .
O10 Gd1 O3 69.59(12) . .
O8 Gd1 O3 142.19(12) . .
O11 Gd1 O3 137.63(12) . .
O12 Gd1 O3 113.64(10) . .
O7 Gd1 O3 79.21(11) . .
O4 Gd1 O3 79.55(11) . .
O7 P1 O6 115.9(2) 3_665 .
O7 P1 O13 116.51(19) 3_665 .
O6 P1 O13 105.33(18) . .
O7 P1 O2 114.84(19) 3_665 .
O6 P1 O2 101.69(19) . .
O13 P1 O2 100.38(18) . .
O4 P2 O5 117.5(2) 3_665 .
O4 P2 O1 115.40(19) 3_665 .
O5 P2 O1 99.17(18) . .
O4 P2 O9 115.85(19) 3_665 .
O5 P2 O9 104.31(18) . .
O1 P2 O9 102.20(19) . .
O12 P3 O3 122.63(18) 3_655 .
O12 P3 O2 106.32(17) 3_655 .
O3 P3 O2 109.89(19) . .
O12 P3 O1 106.53(18) 3_655 .
O3 P3 O1 110.46(19) . .
O2 P3 O1 98.19(18) . .
O10 P4 O14 123.43(18) 4_565 2_654
O10 P4 O6 106.01(19) 4_565 .
O14 P4 O6 109.67(18) 2_654 .
O10 P4 O9 109.41(19) 4_565 3_665
O14 P4 O9 105.91(18) 2_654 3_665
O6 P4 O9 99.97(18) . 3_665
O8 P5 O11 121.69(18) 4_466 2_655
O8 P5 O13 109.40(19) 4_466 3_565
O11 P5 O13 106.81(18) 2_655 3_565
O8 P5 O5 106.53(18) 4_466 .
O11 P5 O5 110.81(18) 2_655 .
O13 P5 O5 99.33(18) 3_565 .
P2 O1 P3 132.3(2) . .
P1 O2 P3 131.0(2) . .
P3 O3 Gd1 129.01(17) . .
P2 O4 Gd1 165.4(2) 3_665 .
P2 O5 P5 140.3(2) . .
P1 O6 P4 134.2(2) . .
P1 O7 Gd1 158.7(2) 3_665 .
P5 O8 Gd1 145.9(2) 4_665 .
P2 O9 P4 132.6(2) . 3_665
P4 O10 Gd1 146.0(2) 4_566 .
P5 O11 Gd1 150.0(2) 2_645 .
P3 O12 Gd1 174.4(2) 3_655 .
P1 O13 P5 139.9(2) . 3_565
P4 O14 Gd1 148.9(2) 2_644 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O14 2.349(3) .
Gd1 O10 2.352(3) .
Gd1 O8 2.363(3) .
Gd1 O11 2.386(3) .
Gd1 O12 2.420(3) .
Gd1 O7 2.424(3) .
Gd1 O4 2.458(3) .
Gd1 O3 2.469(3) .
P1 O7 1.459(3) 3_665
P1 O6 1.553(3) .
P1 O13 1.557(3) .
P1 O2 1.560(3) .
P2 O4 1.457(3) 3_665
P2 O5 1.553(3) .
P2 O1 1.560(3) .
P2 O9 1.565(3) .
P3 O12 1.470(3) 3_655
P3 O3 1.481(3) .
P3 O2 1.614(3) .
P3 O1 1.614(3) .
P4 O10 1.462(3) 4_565
P4 O14 1.474(3) 2_654
P4 O6 1.603(3) .
P4 O9 1.605(3) 3_665
P5 O8 1.466(3) 4_466
P5 O11 1.466(3) 2_655
P5 O13 1.612(3) 3_565
P5 O5 1.613(3) .
O4 P2 1.457(3) 3_665
O7 P1 1.459(3) 3_665
O8 P5 1.466(3) 4_665
O9 P4 1.605(3) 3_665
O10 P4 1.462(3) 4_566
O11 P5 1.466(3) 2_645
O12 P3 1.470(3) 3_655
O13 P5 1.612(3) 3_565
O14 P4 1.474(3) 2_644

_cod_database_fobs_code 1560831
