In pursuit of the rhabdophane crystal structure: from the hydrated monoclinic LnPO 4 .0.667H 2 O to the hexagonal LnPO 4 (Ln = Nd, Sm, Gd, Eu and Dy)
Mesbah, Adel; Clavier, Nicolas; Elkaim, Erik; Szenknect, Stéphanie; Dacheux, Nicolas; Journal of Solid State Chemistry 249 (2017) 221–227; doi:10.1016/j.jssc.2017.03.004

data_1560571
_publ_section_title
;
 In pursuit of the rhabdophane crystal structure: from the hydrated
 monoclinic LnPO 4 .0.667H 2 O to the hexagonal LnPO 4 (Ln = Nd, Sm, Gd,
 Eu and Dy)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              221
_journal_page_last               227
_journal_paper_doi               10.1016/j.jssc.2017.03.004
_journal_volume                  249
_journal_year                    2017
_chemical_formula_moiety         'O4 P1 Sm1'
_chemical_formula_structural     'O4 P1 Sm1'
_chemical_formula_sum            'O4 P Sm'
_chemical_formula_weight         245.33
_chemical_name_common            'hydrated rhabdophane'
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            3
_cell_length_a                   7.038998(7)
_cell_length_b                   7.038998(7)
_cell_length_c                   6.370215(7)
_cell_measurement_temperature    573
_cell_volume                     273.3420(5)
_computing_molecular_graphics    CRYSTALMAKER
_computing_publication_material  WINWORD
_computing_structure_refinement  FULLPROF
_computing_structure_solution    EXPO
_diffrn_ambient_temperature      573
_diffrn_measurement_device_type  'cristal beamline, Soleil, France'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.584030
_diffrn_source                   Synchrotron
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.002000
_pd_meas_2theta_range_max        49.99800
_pd_meas_2theta_range_min        0.00600
_pd_meas_number_of_points        24997
_pd_proc_2theta_range_inc        0.002000
_pd_proc_2theta_range_max        50.0025
_pd_proc_2theta_range_min        0.0105
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        10.5267
_pd_proc_ls_prof_wR_expected     8.9203
_pd_proc_ls_prof_wR_factor       14.3936
_pd_proc_wavelength              0.584030
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     20
_refine_ls_number_reflns         363
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.4726
_cod_data_source_file            JSSC-2017-249-221.cif
_cod_data_source_block           AM2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_formula_sum        'O4 P1 Sm1'
_cod_database_code               1560571
_pd_proc_ls_prof_cr_factor       16.0215
_pd_proc_ls_prof_cwr_factor      19.1254
_pd_proc_ls_prof_cwr_expected    11.8529
_pd_proc_ls_prof_chi2            2.6036
_pd_proc_ls_prof_echi2           2.9840