Crystal growth, layered structure and luminescence properties of K2Eu(PO4)(WO4)
Terebilenko, Kateryna V.; Chornii, Vitalii P.; Zozulia, Valeriіa O.; Gural'skiy, Il'ya A.; Shova, Sergiu G.; Nedilko, Serhii G.; Slobodyanik, Mykola S.; RSC Advances 12 (2022) 8901–8907; doi:10.1039/D2RA00932C

data_7244660
_publ_section_title
;
 Crystal growth, layered structure and luminescence properties of
 K2Eu(PO4)(WO4)
;
_journal_issue                   15
_journal_name_full               'RSC Advances'
_journal_page_first              8901
_journal_page_last               8907
_journal_paper_doi               10.1039/D2RA00932C
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'Eu K2 O8 P W'
_chemical_formula_sum            'Eu K2 O8 P W'
_chemical_formula_weight         572.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-02-09 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.9856(4)
_cell_length_b                   12.2954(5)
_cell_length_c                   19.7434(9)
_cell_measurement_reflns_used    3033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4020
_cell_measurement_theta_min      2.0550
_cell_volume                     1695.78(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -18.00   9.00   1.00   10.00    --  -15.44 -77.00-158.00   27
  2  \w     13.00  39.00   1.00   10.00    --  -15.44  77.00 -32.00   26
  3  \w    -39.00  42.00   1.00   10.00    --   17.94 -77.00-158.00   81
  4  \w     -8.00  17.00   1.00   10.00    --   17.94  77.00 -32.00   25
  5  \w    -38.00  -7.00   1.00   10.00    --  -15.44 -77.00 120.00   31
  6  \w    -83.00 -56.00   1.00   10.00    --  -15.44-178.00  30.00   27
  7  \w     10.00  39.00   1.00   10.00    --   17.94  77.00-150.00   29
  8  \w    -20.00  53.00   1.00   10.00    --   17.94 -99.00   0.00   73
  9  \w     -8.00  39.00   1.00   10.00    --   17.94  77.00  90.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0066814000
_diffrn_orient_matrix_UB_12      -0.0188478000
_diffrn_orient_matrix_UB_13      -0.0338636000
_diffrn_orient_matrix_UB_21      0.0837138000
_diffrn_orient_matrix_UB_22      0.0317341000
_diffrn_orient_matrix_UB_23      -0.0048247000
_diffrn_orient_matrix_UB_31      0.0571504000
_diffrn_orient_matrix_UB_32      -0.0443132000
_diffrn_orient_matrix_UB_33      0.0109676000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5948
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.458
_diffrn_reflns_theta_min         2.063
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    22.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    4.489
_exptl_crystal_description       plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.899
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+23.6831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                870
_reflns_number_total             1049
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra00932c1.cif
_cod_data_source_block           shi_4946_ilgu_autored
_cod_original_cell_volume        1695.79(15)
_cod_database_code               7244660
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Eu1K2O8P1W1
_chemical_oxdiff_usercomment     zovg48
_shelx_estimated_absorpt_t_max   0.667
_shelx_estimated_absorpt_t_min   0.073
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.779
_oxdiff_exptl_absorpt_empirical_full_min 0.545