Structural features of sodium- and halogen-containing fluorite-like rare-earth molybdates.
Antipin, Alexander M.; Orlova, Ekaterina I.; Smirnova, Ekaterina S.; Trukhacheva, Maria P.; Sorokin, Timofei A.; Sidorova, Ekaterina V.; Kharitonova, Elena P.; Lyskov, Nikolay V.; Novikova, Natalia E.; Yapaskurt, Vasiliy O.; Sorokina, Natalia I.; Alekseeva, Olga A.; Voronkova, Valentina I.; Physical chemistry chemical physics : PCCP  (2025) –; doi:10.1039/d4cp03982c

data_7249887
_publ_section_title
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 Structural features of sodium- and halogen-containing fluorite-like
 rare-earth molybdates.
;
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_paper_doi               10.1039/d4cp03982c
_journal_year                    2025
_chemical_formula_sum            'Cl0.652 F0 La4.192 Mo3 Na0.808 O15.288'
_chemical_formula_weight         1156.4
_space_group_IT_number           222
_space_group_name_Hall           'P 4 2 3 -1n'
_space_group_name_H-M_alt        'P n -3 n :1'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      222
_symmetry_space_group_name_Hall  'P 4 2 3 -1n'
_symmetry_space_group_name_H-M   'P n -3 n :1'
_audit_update_record
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2024-09-25 deposited with the CCDC.	2025-01-29 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2895(11)
_cell_length_b                   11.2895(11)
_cell_length_c                   11.2895(11)
_cell_measurement_reflns_used    45227
_cell_measurement_temperature    600.00(14)
_cell_measurement_theta_max      36.99
_cell_measurement_theta_min      2.48
_cell_volume                     1438.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.99a 64-bit (release 05-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_diffrn_ambient_temperature      600
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_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  0.1101
_diffrn_reflns_av_unetI/netI     0.0064
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            84325
_diffrn_reflns_theta_full        37.2
_diffrn_reflns_theta_max         37.2
_diffrn_reflns_theta_min         2.55
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    14.909
_exptl_absorpt_correction_T_max  0.298
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            lightyellow
_exptl_crystal_density_diffrn    5.3382
_exptl_crystal_description       cube
_exptl_crystal_F_000             2029
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       1300(400)
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.3901
_refine_ls_goodness_of_fit_ref   1.4425
_refine_ls_number_constraints    0
_refine_ls_number_parameters     22
_refine_ls_number_reflns         613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.0037
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                494
_reflns_number_total             613
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d4cp03982c5.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
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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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 4a;2bc;3'
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_database_code               7249887