On the crystal structure and optical spectroscopy of rare earth comprising quaternary tungstates Li<sub>3</sub>Ba<sub>2</sub>RE<sub>3</sub>(WO<sub>4</sub>)<sub>8</sub> (RE = La-Nd, Sm-Ho).
Keil, Jan-Niklas; Paulsen, Christian; Rosner, Florian; Pöttgen, Rainer; Jüstel, Thomas; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9225–9235; doi:10.1039/d1dt00795e

data_7707651
_publ_section_title
;
 On the crystal structure and optical spectroscopy of rare earth
 comprising quaternary tungstates
 Li<sub>3</sub>Ba<sub>2</sub>RE<sub>3</sub>(WO<sub>4</sub>)<sub>8</sub>
 (RE = La-Nd, Sm-Ho).
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9225
_journal_page_last               9235
_journal_paper_doi               10.1039/d1dt00795e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'Ba2 Li3 O32 Pr3 W8'
_chemical_formula_weight         2701
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2021-02-22 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.522(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2857(2)
_cell_length_b                   12.9239(6)
_cell_length_c                   19.3480(10)
_cell_measurement_temperature    293
_cell_volume                     1321.23(10)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7493
_diffrn_reflns_theta_full        23.01
_diffrn_reflns_theta_max         31.93
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    43.118
_exptl_crystal_density_diffrn    6.7893
_exptl_crystal_F_000             2292
_refine_diff_density_max         4.05
_refine_diff_density_min         -3.94
_refine_ls_extinction_coef       930(30)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.19
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_number_constraints    9
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                1329
_reflns_number_total             2151
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d1dt00795e2.cif
_cod_data_source_block           I
_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
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707651--7707652.cif.
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_cod_database_code               7707651