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_7706347
_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            'Cl3 Cs0 La5 S9 Sb2'
_chemical_formula_weight         1332.94
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1286(5)
_cell_length_b                   7.1593(6)
_cell_length_c                   37.237(3)
_cell_measurement_reflns_used    4074
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4934
_cell_measurement_theta_min      2.1878
_cell_volume                     1900.4(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            12786
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    15.168
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    4.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         2.405
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         2212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                2052
_reflns_number_total             2212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt03953e2.cif
_cod_data_source_block           a
_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.

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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      Pbcm
_cod_database_code               7706347