Li7SrScB12O24 and Li7Ba0.6Ca0.4ScB12O24: two new quaternary rare-earth borates with short UV cutoff edges
Chen, Jianbang; Zhang, Jie; Zhu, Aixin; Huang, Xuchu; New Journal of Chemistry 46 (2022) 19629–19632; doi:10.1039/D2NJ04448J

data_7061927
_publ_section_title
;
 Li7SrScB12O24 and Li7Ba0.6Ca0.4ScB12O24: two new quaternary rare-earth
 borates with short UV cutoff edges
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19629
_journal_page_last               19632
_journal_paper_doi               10.1039/D2NJ04448J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'B12 Ba0.584 Ca0.416 Li7 O24 Sc1'
_chemical_formula_sum            'B12 Ba0.58 Ca0.42 Li7 O24 Sc'
_chemical_formula_weight         704.08
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-19
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_audit_update_record
;
2022-08-21 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.9000(6)
_cell_length_b                   14.9000(6)
_cell_length_c                   6.5867(5)
_cell_measurement_reflns_used    1198
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      3.47
_cell_volume                     1266.40(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295.00
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2362
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.473
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6024
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1210 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.8079.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.770
_exptl_crystal_description       block
_exptl_crystal_F_000             1005
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         631
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.1360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                593
_reflns_number_total             631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04448j2.cif
_cod_data_source_block           222
_cod_depositor_comments
'Adding full bibliography for 7061927--7061928.cif.'
_cod_original_cell_volume        1266.40(14)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7061927
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.854
_shelx_estimated_absorpt_t_min   0.792
_olex2_refinement_description
;
1. Shared sites
{Ca1, Ba1}
2. Uiso/Uaniso restraints and constraints
Uanis(Li2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Ca1) = Uanis(Ba1)
3. Others
 Sof(Ba1)=0.16667*(1-FVAR(2))
 Sof(Ca1)=0.16667*FVAR(2)
 Fixed Sof: Li2(0.16667)
;
_olex2_submission_special_instructions 'No special instructions were received'