Novel Quaternary Lanthanum Bismuth Sulfides Pb2LaxBi8-xS14, Sr2LaxBi8-xS14, and Cs2LaxBi10-xS16 with Complex Structures
Lykourgos Iordanidis; Mercouri G. Kanatzidis; Inorganic Chemistry 40 (2001) 1878–1887; doi:10.1021/ic001157v

data_4319503
_publ_section_title
;
 Novel Quaternary Lanthanum Bismuth Sulfides Pb2LaxBi8-xS14,
 Sr2LaxBi8-xS14, and Cs2LaxBi10-xS16 with Complex Structures
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1878
_journal_page_last               1887
_journal_paper_doi               10.1021/ic001157v
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Bi5.91 La2.1 Pb2 S14'
_chemical_formula_weight         2388.26
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2592(4)
_cell_length_b                   4.04180(10)
_cell_length_c                   28.1718(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2420.67(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            16057
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    61.417
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.476424
_exptl_absorpt_correction_type   SABABS
_exptl_crystal_colour            METALLIC-BLACK
_exptl_crystal_density_diffrn    6.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             3990
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.26
_refine_diff_density_max         4.322
_refine_diff_density_min         -3.722
_refine_diff_density_rms         0.526
_refine_ls_extinction_coef       0.000205(13)
_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   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0359P)^2^+4.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                2445
_reflns_number_total             3334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001157v_1.cif
_cod_data_source_block           Pb2LaxBi8-xS14
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'Bi5.91 La2.10 Pb2 S14'
_cod_database_code               4319503