Structural diversities in centrosymmetric La<sub>8</sub>S<sub>4</sub>Cl<sub>8</sub>La<sub>12</sub>S<sub>8</sub>Cl<sub>4</sub>[SbS<sub>3</sub>]<sub>8</sub> and non-centrosymmetric Ln<sub>12</sub>S<sub>8</sub>Cl<sub>8</sub>[SbS<sub>3</sub>]<sub>4</sub> (Ln = La and Ce): syntheses, crystal and electronic structures, and optical properties.
Zhao, Hua-Jun; Liu, Peng-Fei; Wu, Li-Ming; Dalton transactions (Cambridge, England : 2003) 50 (2021) 2075–2082; doi:10.1039/d0dt03953e

data_7706349
_publ_section_title
;
 Structural diversities in centrosymmetric
 La<sub>8</sub>S<sub>4</sub>Cl<sub>8</sub>La<sub>12</sub>S<sub>8</sub>Cl<sub>4</sub>[SbS<sub>3</sub>]<sub>8</sub>
 and non-centrosymmetric
 Ln<sub>12</sub>S<sub>8</sub>Cl<sub>8</sub>[SbS<sub>3</sub>]<sub>4</sub>
 (Ln = La and Ce): syntheses, crystal and electronic structures, and
 optical properties.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2075
_journal_page_last               2082
_journal_paper_doi               10.1039/d0dt03953e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'Ce3 Cl2 S5 Sb'
_chemical_formula_weight         773.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-07 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.950(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.066(2)
_cell_length_b                   7.0323(7)
_cell_length_c                   7.0889(9)
_cell_measurement_reflns_used    1634
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4895
_cell_measurement_theta_min      2.9090
_cell_volume                     1086.6(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4045
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.044
_exptl_absorpt_coefficient_mu    16.173
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7462
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.727
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         2.058
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.233
_refine_ls_abs_structure_details
;
 Flack x determined using 854 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(17)
_refine_ls_extinction_coef       0.00119(10)
_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   1.013
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2160
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0253P)^2^+5.3734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0584
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.787
_reflns_Friedel_fraction_max     0.754
_reflns_number_gt                2096
_reflns_number_total             2160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03953e2.cif
_cod_data_source_block           a_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706347--7706349.cif.
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7706349
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              83010