Synthesis and crystal structures of novel alkali rare-earth orthoborates K3RE3(BO3)4 (RE = Pr, Nd, Sm‒Lu)
Chen, Pengyun; Murshed, M. Mangir; Gesing, Thorsten M.; Journal of Materials Science 56 (2021) 3639–3652; doi:10.1007/s10853-020-05506-5

data_1559835
_publ_section_title
;
 Synthesis and crystal structures of novel alkali rare-earth orthoborates
 K3RE3(BO3)4 (RE&#x2009;=&#x2009;Pr,&#x00A0;Nd,&#x00A0;Sm--Lu)
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_journal_issue                   5
_journal_name_full               'Journal of Materials Science'
_journal_page_first              3639
_journal_page_last               3652
_journal_paper_doi               10.1007/s10853-020-05506-5
_journal_volume                  56
_journal_year                    2021
_chemical_formula_sum            'B4 K3 O12 Pr3'
_chemical_formula_weight         775.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90.051(6)
_cell_angle_beta                 110.257(6)
_cell_angle_gamma                89.901(6)
_cell_formula_units_Z            4
_cell_length_a                   10.8167(10)
_cell_length_b                   9.0776(9)
_cell_length_c                   14.1014(16)
_cell_measurement_reflns_used    9687
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.72
_cell_volume                     1299.0(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            74731
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.578
_diffrn_reflns_theta_min         2.064
_exptl_absorpt_coefficient_mu    12.091
_exptl_absorpt_correction_T_max  0.5792
_exptl_absorpt_correction_T_min  0.4429
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'J. Appl. Cryst. 48 (2015) 3-10.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.946
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       0.00049(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0206
_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^)+(0.0051P)^2^+2.3922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0293
_refine_ls_wR_factor_ref         0.0303
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7319
_reflns_number_total             7942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            K3Pr3BO34-singlecrystal-COD.cif
_cod_data_source_block           K3Pr3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' 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 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1559835
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.280
_shelx_estimated_absorpt_t_max   0.452
_shelx_res_checksum              18126