Growth and characterization of Na3R(BO3)2 (R = La–Gd) borates: crystal structure, high-temperature behavior, and optical properties
Kuznetsov, Artem B.; Jamous, Ammar Y.; Svetlichnyi, Valery A.; Volkov, Sergey N.; Korolkov, Ilya V.; Kokh, Konstantin A.; Gorelova, Liudmila A.; Krzhizhanovskaya, Maria G.; Aksenov, Sergey M.; Kokh, Alexander E.; CrystEngComm 25 (2023) 2914–2924; doi:10.1039/D3CE00248A

data_7246706
_publ_section_title
;
 Growth and characterization of Na3R(BO3)2 (R = La--Gd) borates: crystal
 structure, high-temperature behavior, and optical properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2914
_journal_page_last               2924
_journal_paper_doi               10.1039/D3CE00248A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'B2 Gd Na3 O6'
_chemical_formula_weight         343.8
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2022-10-31 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.8656(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.52470(10)
_cell_length_b                   8.73090(10)
_cell_length_c                   10.14470(10)
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.66
_cell_measurement_theta_min      3.69
_cell_volume                     577.842(12)
_diffrn_ambient_temperature      294.7
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_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  0.0246
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10875
_diffrn_reflns_theta_full        31.63
_diffrn_reflns_theta_max         33.46
_diffrn_reflns_theta_min         3.69
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.668
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    3.9523
_exptl_crystal_description       'anhedral grain'
_exptl_crystal_F_000             620
_refine_diff_density_max         1.33
_refine_diff_density_min         -1.23
_refine_ls_extinction_coef       1930(50)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.45
_refine_ls_goodness_of_fit_ref   1.44
_refine_ls_number_constraints    0
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2006
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0.0400
_refine_ls_shift/su_mean         0.0094
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0217
_refine_ls_wR_factor_ref         0.0223
_reflns_number_gt                1884
_reflns_number_total             2006
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d3ce00248a2.cif
_cod_data_source_block           Na3Gd(BO3)2
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7246705--7246706.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'B2 Gd1 Na3 O6'
_cod_database_code               7246706