Li5Cs(SO4)3: a potential zero-order wave plate material with short deep-ultraviolet cutoff edge
Yan, Yuchen; Chen, Yanna; Jiang, Bao; Jing, Qun; Zhang, Jun; New Journal of Chemistry 45 (2021) 19883–19888; doi:10.1039/D1NJ03883D

data_7061000
_publ_section_title
;
 Li5Cs(SO4)3: a potential zero-order wave plate material with short
 deep-ultraviolet cutoff edge
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19883
_journal_page_last               19888
_journal_paper_doi               10.1039/D1NJ03883D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'Cs Li5 O12 S3'
_chemical_formula_sum            'Cs Li5 O12 S3'
_chemical_formula_weight         455.79
_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             2021-04-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-09 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.349(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9300(15)
_cell_length_b                   15.558(5)
_cell_length_c                   14.566(5)
_cell_measurement_reflns_used    1401
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.62
_cell_volume                     1116.9(6)
_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)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6860
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.405
_diffrn_reflns_theta_min         1.915
_exptl_absorpt_coefficient_mu    3.931
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.711
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2528
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0339P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1865
_reflns_number_total             2528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03883d2.cif
_cod_data_source_block           4444
_cod_depositor_comments          'Adding full bibliography for 7061000.cif.'
_cod_database_code               7061000
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.7456
_shelx_estimated_absorpt_t_min   0.6736
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
O12 \\sim S2: within 3.8A with sigma of 0.005 and sigma for terminal atoms of
0.005 within 3.8A
2. Others
 Fixed Sof: O9A(0.5) O9B(0.5)
;
_shelx_res_checksum              42290
_olex2_submission_special_instructions 'No special instructions were received'