#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/82/4338215.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_4338215
loop_
_publ_author_name
'Mayence, Arnaud'
'Navarro, Julien R. G.'
'Ma, Yanhang'
'Terasaki, Osamu'
'Bergström, Lennart'
'Oleynikov, Peter'
_publ_section_title
;
 Phase identification and structure solution by three-dimensional electron
 diffraction tomography: gd-phosphate nanorods.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5067
_journal_page_last               5072
_journal_paper_doi               10.1021/ic500056r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Gd0.25 O4.25 P1.25'
_chemical_formula_weight         146
_chemical_name_systematic        ' ?'
_space_group_IT_number           180
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      180
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   6.9
_cell_length_b                   6.9
_cell_length_c                   6.3096
_cell_measurement_temperature    293
_cell_volume                     260.154
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.86
_diffrn_measured_fraction_theta_max 0.86
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.2422
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1402
_diffrn_reflns_theta_full        0.98
_diffrn_reflns_theta_max         0.98
_diffrn_reflns_theta_min         0.17
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    11.1812
_exptl_crystal_F_000             333
_refine_ls_abs_structure_details
'  66 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    20.70
_refine_ls_goodness_of_fit_ref   20.70
_refine_ls_number_constraints    0
_refine_ls_number_parameters     7
_refine_ls_number_reflns         213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.1540
_refine_ls_shift/su_max          0.0267
_refine_ls_shift/su_mean         0.0085
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.2523
_reflns_number_gt                213
_reflns_number_total             213
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            ic500056r_si_006.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 4338215.cif.'
_cod_original_cell_volume        260.1541
_cod_original_sg_symbol_Hall     'P 62;2'
_cod_database_code               4338215
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z+2/3
3 -x+y,-x,z+1/3
4 -x,-y,z
5 y,-x+y,z+2/3
6 x-y,x,z+1/3
7 y,x,-z+2/3
8 x-y,-y,-z
9 -x,-x+y,-z+1/3
10 -y,-x,-z+2/3
11 -x+y,y,-z
12 x,x-y,-z+1/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Gd1 Gd 0.5 0 0.5 Uiso 0.020(2) 3 1 d
P1 P 0.5 0 0 Uiso 0.025(4) 3 1 d
O1 O 0.3036(19) -0.140(2) 0.1525(15) Uiso 0.012(3) 12 1 d
