LiCs<sub>3</sub>AlB<sub>7</sub>O<sub>14</sub>: achieving enhanced optical anisotropy <i>via</i> [AlO<sub>4</sub>] tetrahedron introduction to rearrange the anionic framework.
Li, Xingqi; Chu, Dongdong; Qiu, Haotian; Wu, Yabo; Hou, Xueling; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt00401e

data_7712649
_publ_section_title
;
 LiCs<sub>3</sub>AlB<sub>7</sub>O<sub>14</sub>: achieving enhanced optical
 anisotropy <i>via</i> [AlO<sub>4</sub>] tetrahedron introduction to
 rearrange the anionic framework.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00401e
_journal_year                    2023
_chemical_formula_moiety         'Al B7 Cs3 Li O14'
_chemical_formula_sum            'Al B7 Cs3 Li O14'
_chemical_formula_weight         732.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_date             2022-11-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-23 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.432(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.1302(3)
_cell_length_b                   21.6783(9)
_cell_length_c                   20.4145(9)
_cell_measurement_reflns_used    4599
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.00
_cell_volume                     3026.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0856
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35129
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         1.401
_exptl_absorpt_coefficient_mu    7.314
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5523
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.00037(4)
_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   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         6956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0155P)^2^+16.8837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5013
_reflns_number_total             6956
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00401e2.cif
_cod_data_source_block           111
_cod_database_code               7712649
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Sof(Cs4A)=1-FVAR(1)
 Sof(Cs4B)=FVAR(1)
 Sof(Cs5A)=1-FVAR(2)
 Sof(Cs5B)=FVAR(2)
 Sof(Cs6A)=1-FVAR(3)
 Sof(Cs6B)=FVAR(3)
;
_shelx_res_checksum              3588
_olex2_submission_special_instructions 'No special instructions were received'