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_7061928
_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 Li7 O24 Sc1 Sr1'
_chemical_formula_sum            'B12 Li7 O24 Sc Sr'
_chemical_formula_weight         694.88
_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     iterative
_audit_creation_date             2022-06-11
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_audit_update_record
;
2022-09-15 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                   14.8742(11)
_cell_length_b                   14.8742(11)
_cell_length_c                   6.5524(9)
_cell_measurement_reflns_used    4711
_cell_measurement_temperature    339.0
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.74
_cell_volume                     1255.4(2)
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      339.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.984
_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  0.0706
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3114
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.439
_diffrn_reflns_theta_min         3.488
_exptl_absorpt_coefficient_mu    3.736
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5934
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.7960.
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    2.757
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         635
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0413
_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^)+15.5545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                559
_reflns_number_total             635
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04448j2.cif
_cod_data_source_block           66666
_cod_depositor_comments
'Adding full bibliography for 7061927--7061928.cif.'
_cod_original_cell_volume        1255.4(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7061928
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Li1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
2. Others
 Fixed Sof: Li1(0.16667)
;
_olex2_submission_special_instructions 'No special instructions were received'