Visualizing the alignment of lone pair electrons in La3AsS5Br2 and La5As2S9Cl3 to form an acentric or centrosymmetric structure
Cicirello, Andrea; Swindle, Andrew; Wang, Jian; CrystEngComm 25 (2023) 6354–6360; doi:10.1039/D3CE00834G

data_7247567
_publ_section_title
;
 Visualizing the alignment of lone pair electrons in La3AsS5Br2 and
 La5As2S9Cl3 to form an acentric or centrosymmetric structure
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              6354
_journal_page_last               6360
_journal_paper_doi               10.1039/D3CE00834G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'As2 Cl3 La5 S9'
_chemical_formula_weight         1239.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-07-15 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0472(3)
_cell_length_b                   7.1152(3)
_cell_length_c                   37.1137(13)
_cell_measurement_reflns_used    4561
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      51.179
_cell_measurement_theta_min      2.381
_cell_volume                     1860.96(13)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_publication_material  'SHELXL-2019 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2019 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            4561
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        51.179
_diffrn_reflns_theta_max         51.179
_diffrn_reflns_theta_min         2.381
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    103.931
_exptl_absorpt_correction_T_max  3.09
_exptl_absorpt_correction_T_min  1.03
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.423
_exptl_crystal_description       Block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.380
_refine_diff_density_min         -2.390
_refine_diff_density_rms         0.375
_refine_ls_extinction_coef       0.00015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0736P)^2^+35.3120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                957
_reflns_number_total             1019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00834g2.cif
_cod_data_source_block           x1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7247566--7247567.cif.'
_cod_database_code               7247567
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.147
_shelx_estimated_absorpt_t_max   0.423
_shelx_res_checksum              75372