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_7233609
_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 La4 O8 P1'
_chemical_formula_sum            'Cl La4 O8 P'
_chemical_formula_weight         750
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.152(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.0803(5)
_cell_length_b                   11.7675(4)
_cell_length_c                   14.7797(7)
_cell_measurement_reflns_used    43992
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.01
_cell_measurement_theta_min      2.24
_cell_volume                     1868.60(14)
_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_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43992
_diffrn_reflns_theta_full        32.01
_diffrn_reflns_theta_max         32.01
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    18.387
_exptl_absorpt_correction_T_max  0.8921
_exptl_absorpt_correction_T_min  0.3572
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.3305
_exptl_crystal_description       plate
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.006
_refine_diff_density_max         2.68
_refine_diff_density_min         -2.73
_refine_ls_extinction_coef       980(190)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.17
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_number_constraints    0
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.0030
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0009I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                1888
_reflns_number_total             6412
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c3tc31466a.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 La4 O8 P1'
_cod_database_code               7233609