Enhancing birefringence of non-π-conjugated sulfate systems through rare-earth metal-centered polyhedra
Yan, Jingdong; Chu, Dongdong; Zhang, Fangfang; Yang, Zhihua; Pan, Shilie; Hou, Xueling; CrystEngComm 25 (2023) 2939–2945; doi:10.1039/D3CE00254C

data_7246655
_publ_section_title
;
 Enhancing birefringence of non-\p-conjugated sulfate systems through
 rare-earth metal-centered polyhedra
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2939
_journal_page_last               2945
_journal_paper_doi               10.1039/D3CE00254C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'F3 La2 Na O8 S2'
_chemical_formula_sum            'F3 La2 Na O8 S2'
_chemical_formula_weight         549.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-07
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_audit_update_record
;
2023-03-10 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.725(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7880(10)
_cell_length_b                   6.9859(4)
_cell_length_c                   8.3004(5)
_cell_measurement_reflns_used    7289
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.86
_cell_volume                     824.74(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_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  0.0470
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7248
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.864
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.861
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4791
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1381 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.6426.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.429
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0115(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0133
_refine_ls_R_factor_gt           0.0131
_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^)+1.3950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                920
_reflns_number_total             936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00254c2.cif
_cod_data_source_block           NaLa2S2O8F3
_cod_depositor_comments
'Adding full bibliography for 7246654--7246655.cif.'
_cod_database_code               7246655
_shelxl_version_number           2014/6
_olex2_refinement_description
;
;
_shelx_res_checksum              45263
_shelx_hkl_checksum              97906
_olex2_submission_special_instructions 'No special instructions were received'