X-Ray diffraction and SAED characterisations of RE4O4[PO4]Cl (RE = La, Pr, and Nd) and photoluminescence properties of Eu3±doped La4O4[PO4]Cl
Hamdi Ben Yahia; Ute Ch. Rodewald; Claus Feldmann; Marcus Roming; Francois Weill; Rainer Pottgen; Journal of Materials Chemistry C 2 (2014) 1131–1140; doi:10.1039/C3TC31466A

data_7233611
_publ_section_title
;
 X-Ray diffraction and SAED characterisations of RE4O4[PO4]Cl (RE = La,
 Pr, and Nd) and photoluminescence properties of Eu3+-doped La4O4[PO4]Cl
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1131
_journal_page_last               1140
_journal_paper_doi               10.1039/C3TC31466A
_journal_volume                  2
_journal_year                    2014
_chemical_absolute_configuration .
_chemical_formula_moiety         'Cl1 O8 P1 Pr4'
_chemical_formula_sum            'Cl O8 P Pr4'
_chemical_formula_weight         758.1
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8211(3)
_cell_length_b                   5.8211(3)
_cell_length_c                   13.1523(10)
_cell_measurement_reflns_used    4502
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      3.1
_cell_volume                     445.67(5)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       Multi-Scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4502
_diffrn_reflns_theta_full        30.44
_diffrn_reflns_theta_max         30.44
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    21.966
_exptl_absorpt_correction_T_max  0.6797
_exptl_absorpt_correction_T_min  0.3745
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    5.6471(6)
_exptl_crystal_description       Plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.016
_refine_diff_density_max         2.47
_refine_diff_density_min         -1.66
_refine_ls_extinction_coef       960(110)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    0.87
_refine_ls_goodness_of_fit_ref   0.82
_refine_ls_number_constraints    0
_refine_ls_number_parameters     34
_refine_ls_number_reflns         396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.0027
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.000576I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0449
_reflns_number_gt                280
_reflns_number_total             396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3tc31466a_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' 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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'Cl1 O8 P1 Pr4'
_cod_database_code               7233611